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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:05:53 UTC

Update Date

2021-09-26 23:16:28 UTC

HMDB ID

HMDB0259105

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tipepidine

Description

N-[4-({[2-(N'-cyano-N''-methylcarbamimidamido)ethyl]sulfanyl}methyl)-1,3-thiazol-2-yl]guanidine belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. 2,4-disubstituted thiazoles are compounds containing a thiazole ring substituted at the positions 2 and 3. Based on a literature review very few articles have been published on N-[4-({[2-(N'-cyano-N''-methylcarbamimidamido)ethyl]sulfanyl}methyl)-1,3-thiazol-2-yl]guanidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tipepidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tipepidine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0259105
     RDKit          3D
Tipepidine
 36 36  0  0  0  0  0  0  0  0999 V2000
    5.4941   -0.7431    2.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4036    0.3696    1.1402 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4743    0.6772    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6635    1.8894   -0.4288 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7721    2.9517   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424    3.8476   -0.3398 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2905   -0.0753    0.1374 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3163    0.3012   -0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547   -0.6612   -0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0966   -0.2288   -2.0601 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294   -1.4468   -1.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532   -1.3552   -0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7375   -2.1012    0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8662   -1.6283    1.6302 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7777   -0.5328    0.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9205    0.2424    1.1212 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5860    1.1213    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8930    1.8746   -0.5356 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0072    1.1674    0.1964 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1779   -0.5814   -0.4765 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5669   -0.3772    3.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7140   -1.5027    1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4722   -1.2770    1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4973    1.9845   -1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388   -0.9119    0.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8879    1.3055   -0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7460    0.3720   -1.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5857   -1.6601   -1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027   -0.7860    0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1698   -1.3142   -2.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920   -2.4427   -2.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8886   -2.8092    0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2594    0.1468    2.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8574    1.8206   -0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5261    1.8217   -0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5845    0.5415    0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  3  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 17 19  1  0
 15 20  2  0
 20 12  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 11 30  1  0
 11 31  1  0
 13 32  1  0
 16 33  1  0
 18 34  1  0
 19 35  1  0
 19 36  1  0
M  END

  Mrv1572004221605172D          

 20 20  0  0  0  0            999 V2000
    3.8974   -2.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830   -1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2389   -2.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409   -1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3251   -1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1367   -0.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119   -1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806   -1.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7553   -1.8646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9571   -0.8035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6517   -0.2222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119   -2.2771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -1.0396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264   -1.0396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286   -1.1165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8011   -1.6434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540   -1.4521    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5681   -2.4441    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  2  0  0  0  0
 11  6  3  0  0  0  0
 12  8  2  0  0  0  0
 13  8  1  0  0  0  0
 14  1  1  4  0  0  0
 14  9  2  0  0  0  0
 15  2  1  0  0  0  0
 15  9  1  0  0  0  0
 16  6  1  0  0  0  0
 16  9  1  0  0  0  0
 17  7  1  0  0  0  0
 17 10  2  0  0  0  0
 18  8  1  0  0  0  0
 18 10  1  0  0  0  0
 19  3  1  0  0  0  0
 19  4  1  0  0  0  0
 20  5  1  0  0  0  0
 20 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259105

> <DATABASE_NAME>
hmdb

> <SMILES>
CN=C(NCCSCC1=CSC(NC(N)=N)=N1)NC#N

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N8S2/c1-14-9(16-6-11)15-2-3-19-4-7-5-20-10(17-7)18-8(12)13/h5H,2-4H2,1H3,(H2,14,15,16)(H4,12,13,17,18)

> <INCHI_KEY>
YDDXVAXDYKBWDX-UHFFFAOYSA-N

> <FORMULA>
C10H16N8S2

> <MOLECULAR_WEIGHT>
312.41

> <EXACT_MASS>
312.093934895

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
32.852265547696575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-({[2-(N'-cyano-N''-methylcarbamimidamido)ethyl]sulfanyl}methyl)-1,3-thiazol-2-yl]guanidine

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
0.12658839233333335

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.97899280732535

> <JCHEM_PKA_STRONGEST_BASIC>
8.025997131580409

> <JCHEM_POLAR_SURFACE_AREA>
135.0

> <JCHEM_REFRACTIVITY>
93.02809999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tiotidine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259105
     RDKit          3D
Tipepidine
 36 36  0  0  0  0  0  0  0  0999 V2000
    5.4941   -0.7431    2.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4036    0.3696    1.1402 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4743    0.6772    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6635    1.8894   -0.4288 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7721    2.9517   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424    3.8476   -0.3398 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2905   -0.0753    0.1374 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3163    0.3012   -0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547   -0.6612   -0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0966   -0.2288   -2.0601 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294   -1.4468   -1.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532   -1.3552   -0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7375   -2.1012    0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8662   -1.6283    1.6302 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7777   -0.5328    0.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9205    0.2424    1.1212 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5860    1.1213    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8930    1.8746   -0.5356 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0072    1.1674    0.1964 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1779   -0.5814   -0.4765 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5669   -0.3772    3.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7140   -1.5027    1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4722   -1.2770    1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4973    1.9845   -1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388   -0.9119    0.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8879    1.3055   -0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7460    0.3720   -1.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5857   -1.6601   -1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027   -0.7860    0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1698   -1.3142   -2.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920   -2.4427   -2.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8886   -2.8092    0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2594    0.1468    2.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8574    1.8206   -0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5261    1.8217   -0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5845    0.5415    0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  3  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 17 19  1  0
 15 20  2  0
 20 12  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 11 30  1  0
 11 31  1  0
 13 32  1  0
 16 33  1  0
 18 34  1  0
 19 35  1  0
 19 36  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       7.275  -5.021   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.942  -2.711   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.608  -1.941   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.941  -1.941   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.446  -4.242   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.276  -2.711   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.607  -2.711   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.988  -1.661   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.609  -2.711   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.830  -3.229   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      12.610  -3.481   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      -5.520  -1.500   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      -3.083  -0.415   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       8.609  -4.251   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       7.275  -1.941   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       9.943  -1.941   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      -0.800  -2.084   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      -3.362  -3.068   0.000  0.00  0.00           N+0
HETATM   19  S   UNK     0       3.274  -2.711   0.000  0.00  0.00           S+0
HETATM   20  S   UNK     0      -1.060  -4.562   0.000  0.00  0.00           S+0
CONECT    1   14                                                            
CONECT    2    3   15                                                       
CONECT    3    2   19                                                       
CONECT    4    7   19                                                       
CONECT    5    7   20                                                       
CONECT    6   11   16                                                       
CONECT    7    4    5   17                                                  
CONECT    8   12   13   18                                                  
CONECT    9   14   15   16                                                  
CONECT   10   17   18   20                                                  
CONECT   11    6                                                            
CONECT   12    8                                                            
CONECT   13    8                                                            
CONECT   14    1    9                                                       
CONECT   15    2    9                                                       
CONECT   16    6    9                                                       
CONECT   17    7   10                                                       
CONECT   18    8   10                                                       
CONECT   19    3    4                                                       
CONECT   20    5   10                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

COMPND    HMDB0259105
HETATM    1  C1  UNL     1       5.494  -0.743   2.006  1.00  0.00           C  
HETATM    2  N1  UNL     1       5.404   0.370   1.140  1.00  0.00           N  
HETATM    3  C2  UNL     1       4.474   0.677   0.334  1.00  0.00           C  
HETATM    4  N2  UNL     1       4.663   1.889  -0.429  1.00  0.00           N  
HETATM    5  C3  UNL     1       3.772   2.952  -0.373  1.00  0.00           C  
HETATM    6  N3  UNL     1       3.042   3.848  -0.340  1.00  0.00           N  
HETATM    7  N4  UNL     1       3.291  -0.075   0.137  1.00  0.00           N  
HETATM    8  C4  UNL     1       2.316   0.301  -0.838  1.00  0.00           C  
HETATM    9  C5  UNL     1       1.155  -0.661  -0.849  1.00  0.00           C  
HETATM   10  S1  UNL     1      -0.097  -0.229  -2.060  1.00  0.00           S  
HETATM   11  C6  UNL     1      -1.429  -1.447  -1.982  1.00  0.00           C  
HETATM   12  C7  UNL     1      -2.153  -1.355  -0.646  1.00  0.00           C  
HETATM   13  C8  UNL     1      -1.738  -2.101   0.434  1.00  0.00           C  
HETATM   14  S2  UNL     1      -2.866  -1.628   1.630  1.00  0.00           S  
HETATM   15  C9  UNL     1      -3.778  -0.533   0.699  1.00  0.00           C  
HETATM   16  N5  UNL     1      -4.921   0.242   1.121  1.00  0.00           N  
HETATM   17  C10 UNL     1      -5.586   1.121   0.234  1.00  0.00           C  
HETATM   18  N6  UNL     1      -4.893   1.875  -0.536  1.00  0.00           N  
HETATM   19  N7  UNL     1      -7.007   1.167   0.196  1.00  0.00           N  
HETATM   20  N8  UNL     1      -3.178  -0.581  -0.477  1.00  0.00           N  
HETATM   21  H1  UNL     1       5.567  -0.377   3.051  1.00  0.00           H  
HETATM   22  H2  UNL     1       4.714  -1.503   1.915  1.00  0.00           H  
HETATM   23  H3  UNL     1       6.472  -1.277   1.822  1.00  0.00           H  
HETATM   24  H4  UNL     1       5.497   1.985  -1.050  1.00  0.00           H  
HETATM   25  H5  UNL     1       3.139  -0.912   0.718  1.00  0.00           H  
HETATM   26  H6  UNL     1       1.888   1.305  -0.559  1.00  0.00           H  
HETATM   27  H7  UNL     1       2.746   0.372  -1.846  1.00  0.00           H  
HETATM   28  H8  UNL     1       1.586  -1.660  -1.146  1.00  0.00           H  
HETATM   29  H9  UNL     1       0.703  -0.786   0.136  1.00  0.00           H  
HETATM   30  H10 UNL     1      -2.170  -1.314  -2.811  1.00  0.00           H  
HETATM   31  H11 UNL     1      -0.992  -2.443  -2.094  1.00  0.00           H  
HETATM   32  H12 UNL     1      -0.889  -2.809   0.470  1.00  0.00           H  
HETATM   33  H13 UNL     1      -5.259   0.147   2.109  1.00  0.00           H  
HETATM   34  H14 UNL     1      -3.857   1.821  -0.488  1.00  0.00           H  
HETATM   35  H15 UNL     1      -7.526   1.822  -0.428  1.00  0.00           H  
HETATM   36  H16 UNL     1      -7.585   0.541   0.799  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    3
CONECT    3    4    7
CONECT    4    5   24
CONECT    5    6    6    6
CONECT    7    8   25
CONECT    8    9   26   27
CONECT    9   10   28   29
CONECT   10   11
CONECT   11   12   30   31
CONECT   12   13   13   20
CONECT   13   14   32
CONECT   14   15
CONECT   15   16   20   20
CONECT   16   17   33
CONECT   17   18   18   19
CONECT   18   34
CONECT   19   35   36
END

HMDB0259105
     RDKit          3D
Tipepidine
 36 36  0  0  0  0  0  0  0  0999 V2000
    5.4941   -0.7431    2.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4036    0.3696    1.1402 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4743    0.6772    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6635    1.8894   -0.4288 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7721    2.9517   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424    3.8476   -0.3398 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2905   -0.0753    0.1374 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3163    0.3012   -0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547   -0.6612   -0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0966   -0.2288   -2.0601 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294   -1.4468   -1.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532   -1.3552   -0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7375   -2.1012    0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8662   -1.6283    1.6302 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7777   -0.5328    0.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9205    0.2424    1.1212 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5860    1.1213    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8930    1.8746   -0.5356 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0072    1.1674    0.1964 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1779   -0.5814   -0.4765 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5669   -0.3772    3.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7140   -1.5027    1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4722   -1.2770    1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4973    1.9845   -1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388   -0.9119    0.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8879    1.3055   -0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7460    0.3720   -1.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5857   -1.6601   -1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027   -0.7860    0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1698   -1.3142   -2.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920   -2.4427   -2.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8886   -2.8092    0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2594    0.1468    2.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8574    1.8206   -0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5261    1.8217   -0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5845    0.5415    0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  3  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 17 19  1  0
 15 20  2  0
 20 12  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 11 30  1  0
 11 31  1  0
 13 32  1  0
 16 33  1  0
 18 34  1  0
 19 35  1  0
 19 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-[4-({[2-(n'-cyano-n''-methylcarbamimidamido)ethyl]sulphanyl}methyl)-1,3-thiazol-2-yl]guanidine	Generator
Tiotidine monohydrochloride	MeSH
Tiotidine monotartrate, ((R,R)-(+))-isomer	MeSH
2-guanidino-4-(2-(2-cyano-3-methylguanidino)Ethylthiomethyl)thiazole	MeSH
Tiotidine monofumarate	MeSH
Tiotidine monomaleate	MeSH

Chemical Formula

C₁₀H₁₆N₈S₂

Average Molecular Weight

312.41

Monoisotopic Molecular Weight

312.093934895

IUPAC Name

N-[4-({[2-(N'-cyano-N''-methylcarbamimidamido)ethyl]sulfanyl}methyl)-1,3-thiazol-2-yl]guanidine

Traditional Name

tiotidine

CAS Registry Number

Not Available

SMILES

CN=C(NCCSCC1=CSC(NC(N)=N)=N1)NC#N

InChI Identifier

InChI=1S/C10H16N8S2/c1-14-9(16-6-11)15-2-3-19-4-7-5-20-10(17-7)18-8(12)13/h5H,2-4H2,1H3,(H2,14,15,16)(H4,12,13,17,18)

InChI Key

YDDXVAXDYKBWDX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. 2,4-Disubstituted thiazoles are compounds containing a thiazole ring substituted at the positions 2 and 3.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Thiazoles

Direct Parent

2,4-disubstituted thiazoles

Alternative Parents

Substituents

2,4-disubstituted 1,3-thiazole
Heteroaromatic compound
Guanidine
Thioether
Carboximidamide
Sulfenyl compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Dialkylthioether
Azacycle
Organopnictogen compound
Imine
Organonitrogen compound
Organosulfur compound
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0259105)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.48	ALOGPS
logP	0.13	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	19.98	ChemAxon
pKa (Strongest Basic)	8.03	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	135 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	93.03 m³·mol⁻¹	ChemAxon
Polarizability	32.85 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	161.352	30932474
DeepCCS	[M-H]-	158.586	30932474
DeepCCS	[M-2H]-	193.13	30932474
DeepCCS	[M+Na]+	169.401	30932474
AllCCS	[M+H]+	166.5	32859911
AllCCS	[M+H-H2O]+	163.8	32859911
AllCCS	[M+NH4]+	169.0	32859911
AllCCS	[M+Na]+	169.8	32859911
AllCCS	[M-H]-	167.1	32859911
AllCCS	[M+Na-2H]-	167.6	32859911
AllCCS	[M+HCOO]-	168.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tipepidine	CN=C(NCCSCC1=CSC(NC(N)=N)=N1)NC#N	4151.8	Standard polar	33892256
Tipepidine	CN=C(NCCSCC1=CSC(NC(N)=N)=N1)NC#N	2845.9	Standard non polar	33892256
Tipepidine	CN=C(NCCSCC1=CSC(NC(N)=N)=N1)NC#N	3777.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tipepidine,1TMS,isomer #1	CN=C(NC#N)NCCSCC1=CSC(NC(=N)N[Si](C)(C)C)=N1	3731.9	Semi standard non polar	33892256
Tipepidine,1TMS,isomer #1	CN=C(NC#N)NCCSCC1=CSC(NC(=N)N[Si](C)(C)C)=N1	2718.2	Standard non polar	33892256
Tipepidine,1TMS,isomer #1	CN=C(NC#N)NCCSCC1=CSC(NC(=N)N[Si](C)(C)C)=N1	6488.3	Standard polar	33892256
Tipepidine,1TMS,isomer #2	CN=C(NC#N)N(CCSCC1=CSC(NC(=N)N)=N1)[Si](C)(C)C	3574.6	Semi standard non polar	33892256
Tipepidine,1TMS,isomer #2	CN=C(NC#N)N(CCSCC1=CSC(NC(=N)N)=N1)[Si](C)(C)C	2684.0	Standard non polar	33892256
Tipepidine,1TMS,isomer #2	CN=C(NC#N)N(CCSCC1=CSC(NC(=N)N)=N1)[Si](C)(C)C	6495.9	Standard polar	33892256
Tipepidine,1TMS,isomer #3	CN=C(NC#N)NCCSCC1=CSC(N(C(=N)N)[Si](C)(C)C)=N1	3588.8	Semi standard non polar	33892256
Tipepidine,1TMS,isomer #3	CN=C(NC#N)NCCSCC1=CSC(N(C(=N)N)[Si](C)(C)C)=N1	2722.4	Standard non polar	33892256
Tipepidine,1TMS,isomer #3	CN=C(NC#N)NCCSCC1=CSC(N(C(=N)N)[Si](C)(C)C)=N1	6217.6	Standard polar	33892256
Tipepidine,1TMS,isomer #4	CN=C(NC#N)NCCSCC1=CSC(NC(N)=N[Si](C)(C)C)=N1	3601.0	Semi standard non polar	33892256
Tipepidine,1TMS,isomer #4	CN=C(NC#N)NCCSCC1=CSC(NC(N)=N[Si](C)(C)C)=N1	2682.4	Standard non polar	33892256
Tipepidine,1TMS,isomer #4	CN=C(NC#N)NCCSCC1=CSC(NC(N)=N[Si](C)(C)C)=N1	6143.7	Standard polar	33892256
Tipepidine,1TMS,isomer #5	CN=C(NCCSCC1=CSC(NC(=N)N)=N1)N(C#N)[Si](C)(C)C	3553.7	Semi standard non polar	33892256
Tipepidine,1TMS,isomer #5	CN=C(NCCSCC1=CSC(NC(=N)N)=N1)N(C#N)[Si](C)(C)C	2686.2	Standard non polar	33892256
Tipepidine,1TMS,isomer #5	CN=C(NCCSCC1=CSC(NC(=N)N)=N1)N(C#N)[Si](C)(C)C	6331.3	Standard polar	33892256
Tipepidine,2TMS,isomer #1	CN=C(NCCSCC1=CSC(NC(=N)N[Si](C)(C)C)=N1)N(C#N)[Si](C)(C)C	3567.8	Semi standard non polar	33892256
Tipepidine,2TMS,isomer #1	CN=C(NCCSCC1=CSC(NC(=N)N[Si](C)(C)C)=N1)N(C#N)[Si](C)(C)C	2768.5	Standard non polar	33892256
Tipepidine,2TMS,isomer #1	CN=C(NCCSCC1=CSC(NC(=N)N[Si](C)(C)C)=N1)N(C#N)[Si](C)(C)C	5990.0	Standard polar	33892256
Tipepidine,2TMS,isomer #10	CN=C(NC#N)NCCSCC1=CSC(N(C(N)=N[Si](C)(C)C)[Si](C)(C)C)=N1	3471.3	Semi standard non polar	33892256
Tipepidine,2TMS,isomer #10	CN=C(NC#N)NCCSCC1=CSC(N(C(N)=N[Si](C)(C)C)[Si](C)(C)C)=N1	2654.0	Standard non polar	33892256
Tipepidine,2TMS,isomer #10	CN=C(NC#N)NCCSCC1=CSC(N(C(N)=N[Si](C)(C)C)[Si](C)(C)C)=N1	5907.6	Standard polar	33892256
Tipepidine,2TMS,isomer #11	CN=C(NCCSCC1=CSC(NC(N)=N[Si](C)(C)C)=N1)N(C#N)[Si](C)(C)C	3422.3	Semi standard non polar	33892256
Tipepidine,2TMS,isomer #11	CN=C(NCCSCC1=CSC(NC(N)=N[Si](C)(C)C)=N1)N(C#N)[Si](C)(C)C	2709.4	Standard non polar	33892256
Tipepidine,2TMS,isomer #11	CN=C(NCCSCC1=CSC(NC(N)=N[Si](C)(C)C)=N1)N(C#N)[Si](C)(C)C	5889.8	Standard polar	33892256
Tipepidine,2TMS,isomer #2	CN=C(NC#N)N(CCSCC1=CSC(NC(=N)N[Si](C)(C)C)=N1)[Si](C)(C)C	3634.2	Semi standard non polar	33892256
Tipepidine,2TMS,isomer #2	CN=C(NC#N)N(CCSCC1=CSC(NC(=N)N[Si](C)(C)C)=N1)[Si](C)(C)C	2752.2	Standard non polar	33892256
Tipepidine,2TMS,isomer #2	CN=C(NC#N)N(CCSCC1=CSC(NC(=N)N[Si](C)(C)C)=N1)[Si](C)(C)C	6180.7	Standard polar	33892256
Tipepidine,2TMS,isomer #3	CN=C(NC#N)NCCSCC1=CSC(N(C(=N)N[Si](C)(C)C)[Si](C)(C)C)=N1	3562.1	Semi standard non polar	33892256
Tipepidine,2TMS,isomer #3	CN=C(NC#N)NCCSCC1=CSC(N(C(=N)N[Si](C)(C)C)[Si](C)(C)C)=N1	2783.7	Standard non polar	33892256
Tipepidine,2TMS,isomer #3	CN=C(NC#N)NCCSCC1=CSC(N(C(=N)N[Si](C)(C)C)[Si](C)(C)C)=N1	6085.2	Standard polar	33892256
Tipepidine,2TMS,isomer #4	CN=C(NC#N)NCCSCC1=CSC(NC(=N[Si](C)(C)C)N[Si](C)(C)C)=N1	3562.9	Semi standard non polar	33892256
Tipepidine,2TMS,isomer #4	CN=C(NC#N)NCCSCC1=CSC(NC(=N[Si](C)(C)C)N[Si](C)(C)C)=N1	2591.2	Standard non polar	33892256
Tipepidine,2TMS,isomer #4	CN=C(NC#N)NCCSCC1=CSC(NC(=N[Si](C)(C)C)N[Si](C)(C)C)=N1	6192.3	Standard polar	33892256
Tipepidine,2TMS,isomer #5	CN=C(NC#N)NCCSCC1=CSC(NC(=N)N([Si](C)(C)C)[Si](C)(C)C)=N1	3689.4	Semi standard non polar	33892256
Tipepidine,2TMS,isomer #5	CN=C(NC#N)NCCSCC1=CSC(NC(=N)N([Si](C)(C)C)[Si](C)(C)C)=N1	2889.8	Standard non polar	33892256
Tipepidine,2TMS,isomer #5	CN=C(NC#N)NCCSCC1=CSC(NC(=N)N([Si](C)(C)C)[Si](C)(C)C)=N1	6138.3	Standard polar	33892256
Tipepidine,2TMS,isomer #6	CN=C(N(C#N)[Si](C)(C)C)N(CCSCC1=CSC(NC(=N)N)=N1)[Si](C)(C)C	3394.7	Semi standard non polar	33892256
Tipepidine,2TMS,isomer #6	CN=C(N(C#N)[Si](C)(C)C)N(CCSCC1=CSC(NC(=N)N)=N1)[Si](C)(C)C	2710.9	Standard non polar	33892256
Tipepidine,2TMS,isomer #6	CN=C(N(C#N)[Si](C)(C)C)N(CCSCC1=CSC(NC(=N)N)=N1)[Si](C)(C)C	6093.0	Standard polar	33892256
Tipepidine,2TMS,isomer #7	CN=C(NC#N)N(CCSCC1=CSC(N(C(=N)N)[Si](C)(C)C)=N1)[Si](C)(C)C	3413.1	Semi standard non polar	33892256
Tipepidine,2TMS,isomer #7	CN=C(NC#N)N(CCSCC1=CSC(N(C(=N)N)[Si](C)(C)C)=N1)[Si](C)(C)C	2748.2	Standard non polar	33892256
Tipepidine,2TMS,isomer #7	CN=C(NC#N)N(CCSCC1=CSC(N(C(=N)N)[Si](C)(C)C)=N1)[Si](C)(C)C	5975.7	Standard polar	33892256
Tipepidine,2TMS,isomer #8	CN=C(NC#N)N(CCSCC1=CSC(NC(N)=N[Si](C)(C)C)=N1)[Si](C)(C)C	3474.2	Semi standard non polar	33892256
Tipepidine,2TMS,isomer #8	CN=C(NC#N)N(CCSCC1=CSC(NC(N)=N[Si](C)(C)C)=N1)[Si](C)(C)C	2685.6	Standard non polar	33892256
Tipepidine,2TMS,isomer #8	CN=C(NC#N)N(CCSCC1=CSC(NC(N)=N[Si](C)(C)C)=N1)[Si](C)(C)C	6004.3	Standard polar	33892256
Tipepidine,2TMS,isomer #9	CN=C(NCCSCC1=CSC(N(C(=N)N)[Si](C)(C)C)=N1)N(C#N)[Si](C)(C)C	3370.2	Semi standard non polar	33892256
Tipepidine,2TMS,isomer #9	CN=C(NCCSCC1=CSC(N(C(=N)N)[Si](C)(C)C)=N1)N(C#N)[Si](C)(C)C	2771.2	Standard non polar	33892256
Tipepidine,2TMS,isomer #9	CN=C(NCCSCC1=CSC(N(C(=N)N)[Si](C)(C)C)=N1)N(C#N)[Si](C)(C)C	5839.2	Standard polar	33892256
Tipepidine,3TMS,isomer #1	CN=C(N(C#N)[Si](C)(C)C)N(CCSCC1=CSC(NC(=N)N[Si](C)(C)C)=N1)[Si](C)(C)C	3415.2	Semi standard non polar	33892256
Tipepidine,3TMS,isomer #1	CN=C(N(C#N)[Si](C)(C)C)N(CCSCC1=CSC(NC(=N)N[Si](C)(C)C)=N1)[Si](C)(C)C	2781.8	Standard non polar	33892256
Tipepidine,3TMS,isomer #1	CN=C(N(C#N)[Si](C)(C)C)N(CCSCC1=CSC(NC(=N)N[Si](C)(C)C)=N1)[Si](C)(C)C	5621.4	Standard polar	33892256
Tipepidine,3TMS,isomer #10	CN=C(NC#N)NCCSCC1=CSC(NC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=N1	3513.8	Semi standard non polar	33892256
Tipepidine,3TMS,isomer #10	CN=C(NC#N)NCCSCC1=CSC(NC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=N1	2647.7	Standard non polar	33892256
Tipepidine,3TMS,isomer #10	CN=C(NC#N)NCCSCC1=CSC(NC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=N1	5788.7	Standard polar	33892256
Tipepidine,3TMS,isomer #11	CN=C(N(C#N)[Si](C)(C)C)N(CCSCC1=CSC(N(C(=N)N)[Si](C)(C)C)=N1)[Si](C)(C)C	3236.5	Semi standard non polar	33892256
Tipepidine,3TMS,isomer #11	CN=C(N(C#N)[Si](C)(C)C)N(CCSCC1=CSC(N(C(=N)N)[Si](C)(C)C)=N1)[Si](C)(C)C	2781.4	Standard non polar	33892256
Tipepidine,3TMS,isomer #11	CN=C(N(C#N)[Si](C)(C)C)N(CCSCC1=CSC(N(C(=N)N)[Si](C)(C)C)=N1)[Si](C)(C)C	5577.4	Standard polar	33892256
Tipepidine,3TMS,isomer #12	CN=C(N(C#N)[Si](C)(C)C)N(CCSCC1=CSC(NC(N)=N[Si](C)(C)C)=N1)[Si](C)(C)C	3282.7	Semi standard non polar	33892256
Tipepidine,3TMS,isomer #12	CN=C(N(C#N)[Si](C)(C)C)N(CCSCC1=CSC(NC(N)=N[Si](C)(C)C)=N1)[Si](C)(C)C	2708.2	Standard non polar	33892256
Tipepidine,3TMS,isomer #12	CN=C(N(C#N)[Si](C)(C)C)N(CCSCC1=CSC(NC(N)=N[Si](C)(C)C)=N1)[Si](C)(C)C	5701.2	Standard polar	33892256
Tipepidine,3TMS,isomer #13	CN=C(NC#N)N(CCSCC1=CSC(N(C(N)=N[Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	3329.6	Semi standard non polar	33892256
Tipepidine,3TMS,isomer #13	CN=C(NC#N)N(CCSCC1=CSC(N(C(N)=N[Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	2641.9	Standard non polar	33892256
Tipepidine,3TMS,isomer #13	CN=C(NC#N)N(CCSCC1=CSC(N(C(N)=N[Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	5677.1	Standard polar	33892256
Tipepidine,3TMS,isomer #14	CN=C(NCCSCC1=CSC(N(C(N)=N[Si](C)(C)C)[Si](C)(C)C)=N1)N(C#N)[Si](C)(C)C	3266.6	Semi standard non polar	33892256
Tipepidine,3TMS,isomer #14	CN=C(NCCSCC1=CSC(N(C(N)=N[Si](C)(C)C)[Si](C)(C)C)=N1)N(C#N)[Si](C)(C)C	2706.3	Standard non polar	33892256
Tipepidine,3TMS,isomer #14	CN=C(NCCSCC1=CSC(N(C(N)=N[Si](C)(C)C)[Si](C)(C)C)=N1)N(C#N)[Si](C)(C)C	5577.0	Standard polar	33892256
Tipepidine,3TMS,isomer #2	CN=C(NCCSCC1=CSC(N(C(=N)N[Si](C)(C)C)[Si](C)(C)C)=N1)N(C#N)[Si](C)(C)C	3367.0	Semi standard non polar	33892256
Tipepidine,3TMS,isomer #2	CN=C(NCCSCC1=CSC(N(C(=N)N[Si](C)(C)C)[Si](C)(C)C)=N1)N(C#N)[Si](C)(C)C	2856.3	Standard non polar	33892256
Tipepidine,3TMS,isomer #2	CN=C(NCCSCC1=CSC(N(C(=N)N[Si](C)(C)C)[Si](C)(C)C)=N1)N(C#N)[Si](C)(C)C	5475.0	Standard polar	33892256
Tipepidine,3TMS,isomer #3	CN=C(NCCSCC1=CSC(NC(=N[Si](C)(C)C)N[Si](C)(C)C)=N1)N(C#N)[Si](C)(C)C	3397.9	Semi standard non polar	33892256
Tipepidine,3TMS,isomer #3	CN=C(NCCSCC1=CSC(NC(=N[Si](C)(C)C)N[Si](C)(C)C)=N1)N(C#N)[Si](C)(C)C	2651.7	Standard non polar	33892256
Tipepidine,3TMS,isomer #3	CN=C(NCCSCC1=CSC(NC(=N[Si](C)(C)C)N[Si](C)(C)C)=N1)N(C#N)[Si](C)(C)C	5672.6	Standard polar	33892256
Tipepidine,3TMS,isomer #4	CN=C(NCCSCC1=CSC(NC(=N)N([Si](C)(C)C)[Si](C)(C)C)=N1)N(C#N)[Si](C)(C)C	3474.0	Semi standard non polar	33892256
Tipepidine,3TMS,isomer #4	CN=C(NCCSCC1=CSC(NC(=N)N([Si](C)(C)C)[Si](C)(C)C)=N1)N(C#N)[Si](C)(C)C	2935.4	Standard non polar	33892256
Tipepidine,3TMS,isomer #4	CN=C(NCCSCC1=CSC(NC(=N)N([Si](C)(C)C)[Si](C)(C)C)=N1)N(C#N)[Si](C)(C)C	5595.9	Standard polar	33892256
Tipepidine,3TMS,isomer #5	CN=C(NC#N)N(CCSCC1=CSC(N(C(=N)N[Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	3420.9	Semi standard non polar	33892256
Tipepidine,3TMS,isomer #5	CN=C(NC#N)N(CCSCC1=CSC(N(C(=N)N[Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	2811.7	Standard non polar	33892256
Tipepidine,3TMS,isomer #5	CN=C(NC#N)N(CCSCC1=CSC(N(C(=N)N[Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	5650.0	Standard polar	33892256
Tipepidine,3TMS,isomer #6	CN=C(NC#N)N(CCSCC1=CSC(NC(=N[Si](C)(C)C)N[Si](C)(C)C)=N1)[Si](C)(C)C	3460.4	Semi standard non polar	33892256
Tipepidine,3TMS,isomer #6	CN=C(NC#N)N(CCSCC1=CSC(NC(=N[Si](C)(C)C)N[Si](C)(C)C)=N1)[Si](C)(C)C	2610.2	Standard non polar	33892256
Tipepidine,3TMS,isomer #6	CN=C(NC#N)N(CCSCC1=CSC(NC(=N[Si](C)(C)C)N[Si](C)(C)C)=N1)[Si](C)(C)C	5825.8	Standard polar	33892256
Tipepidine,3TMS,isomer #7	CN=C(NC#N)N(CCSCC1=CSC(NC(=N)N([Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	3527.6	Semi standard non polar	33892256
Tipepidine,3TMS,isomer #7	CN=C(NC#N)N(CCSCC1=CSC(NC(=N)N([Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	2895.2	Standard non polar	33892256
Tipepidine,3TMS,isomer #7	CN=C(NC#N)N(CCSCC1=CSC(NC(=N)N([Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	5743.1	Standard polar	33892256
Tipepidine,3TMS,isomer #8	CN=C(NC#N)NCCSCC1=CSC(N(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)=N1	3401.0	Semi standard non polar	33892256
Tipepidine,3TMS,isomer #8	CN=C(NC#N)NCCSCC1=CSC(N(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)=N1	2599.4	Standard non polar	33892256
Tipepidine,3TMS,isomer #8	CN=C(NC#N)NCCSCC1=CSC(N(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)=N1	5667.4	Standard polar	33892256
Tipepidine,3TMS,isomer #9	CN=C(NC#N)NCCSCC1=CSC(N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=N1	3417.1	Semi standard non polar	33892256
Tipepidine,3TMS,isomer #9	CN=C(NC#N)NCCSCC1=CSC(N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=N1	2939.7	Standard non polar	33892256
Tipepidine,3TMS,isomer #9	CN=C(NC#N)NCCSCC1=CSC(N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=N1	5714.0	Standard polar	33892256
Tipepidine,4TMS,isomer #1	CN=C(N(C#N)[Si](C)(C)C)N(CCSCC1=CSC(N(C(=N)N[Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	3274.1	Semi standard non polar	33892256
Tipepidine,4TMS,isomer #1	CN=C(N(C#N)[Si](C)(C)C)N(CCSCC1=CSC(N(C(=N)N[Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	2860.4	Standard non polar	33892256
Tipepidine,4TMS,isomer #1	CN=C(N(C#N)[Si](C)(C)C)N(CCSCC1=CSC(N(C(=N)N[Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	5051.5	Standard polar	33892256
Tipepidine,4TMS,isomer #10	CN=C(NC#N)NCCSCC1=CSC(N(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=N1	3315.1	Semi standard non polar	33892256
Tipepidine,4TMS,isomer #10	CN=C(NC#N)NCCSCC1=CSC(N(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=N1	2754.8	Standard non polar	33892256
Tipepidine,4TMS,isomer #10	CN=C(NC#N)NCCSCC1=CSC(N(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=N1	5271.8	Standard polar	33892256
Tipepidine,4TMS,isomer #11	CN=C(N(C#N)[Si](C)(C)C)N(CCSCC1=CSC(N(C(N)=N[Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	3189.5	Semi standard non polar	33892256
Tipepidine,4TMS,isomer #11	CN=C(N(C#N)[Si](C)(C)C)N(CCSCC1=CSC(N(C(N)=N[Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	2693.0	Standard non polar	33892256
Tipepidine,4TMS,isomer #11	CN=C(N(C#N)[Si](C)(C)C)N(CCSCC1=CSC(N(C(N)=N[Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	5331.7	Standard polar	33892256
Tipepidine,4TMS,isomer #2	CN=C(N(C#N)[Si](C)(C)C)N(CCSCC1=CSC(NC(=N[Si](C)(C)C)N[Si](C)(C)C)=N1)[Si](C)(C)C	3319.1	Semi standard non polar	33892256
Tipepidine,4TMS,isomer #2	CN=C(N(C#N)[Si](C)(C)C)N(CCSCC1=CSC(NC(=N[Si](C)(C)C)N[Si](C)(C)C)=N1)[Si](C)(C)C	2657.3	Standard non polar	33892256
Tipepidine,4TMS,isomer #2	CN=C(N(C#N)[Si](C)(C)C)N(CCSCC1=CSC(NC(=N[Si](C)(C)C)N[Si](C)(C)C)=N1)[Si](C)(C)C	5305.1	Standard polar	33892256
Tipepidine,4TMS,isomer #3	CN=C(N(C#N)[Si](C)(C)C)N(CCSCC1=CSC(NC(=N)N([Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	3369.2	Semi standard non polar	33892256
Tipepidine,4TMS,isomer #3	CN=C(N(C#N)[Si](C)(C)C)N(CCSCC1=CSC(NC(=N)N([Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	2930.5	Standard non polar	33892256
Tipepidine,4TMS,isomer #3	CN=C(N(C#N)[Si](C)(C)C)N(CCSCC1=CSC(NC(=N)N([Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	5222.2	Standard polar	33892256
Tipepidine,4TMS,isomer #4	CN=C(NCCSCC1=CSC(N(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)=N1)N(C#N)[Si](C)(C)C	3246.9	Semi standard non polar	33892256
Tipepidine,4TMS,isomer #4	CN=C(NCCSCC1=CSC(N(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)=N1)N(C#N)[Si](C)(C)C	2662.0	Standard non polar	33892256
Tipepidine,4TMS,isomer #4	CN=C(NCCSCC1=CSC(N(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)=N1)N(C#N)[Si](C)(C)C	5062.5	Standard polar	33892256
Tipepidine,4TMS,isomer #5	CN=C(NCCSCC1=CSC(N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=N1)N(C#N)[Si](C)(C)C	3293.5	Semi standard non polar	33892256
Tipepidine,4TMS,isomer #5	CN=C(NCCSCC1=CSC(N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=N1)N(C#N)[Si](C)(C)C	3010.1	Standard non polar	33892256
Tipepidine,4TMS,isomer #5	CN=C(NCCSCC1=CSC(N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=N1)N(C#N)[Si](C)(C)C	5124.7	Standard polar	33892256
Tipepidine,4TMS,isomer #6	CN=C(NCCSCC1=CSC(NC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=N1)N(C#N)[Si](C)(C)C	3340.1	Semi standard non polar	33892256
Tipepidine,4TMS,isomer #6	CN=C(NCCSCC1=CSC(NC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=N1)N(C#N)[Si](C)(C)C	2701.7	Standard non polar	33892256
Tipepidine,4TMS,isomer #6	CN=C(NCCSCC1=CSC(NC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=N1)N(C#N)[Si](C)(C)C	5269.9	Standard polar	33892256
Tipepidine,4TMS,isomer #7	CN=C(NC#N)N(CCSCC1=CSC(N(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	3320.1	Semi standard non polar	33892256
Tipepidine,4TMS,isomer #7	CN=C(NC#N)N(CCSCC1=CSC(N(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	2607.1	Standard non polar	33892256
Tipepidine,4TMS,isomer #7	CN=C(NC#N)N(CCSCC1=CSC(N(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	5227.1	Standard polar	33892256
Tipepidine,4TMS,isomer #8	CN=C(NC#N)N(CCSCC1=CSC(N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	3348.5	Semi standard non polar	33892256
Tipepidine,4TMS,isomer #8	CN=C(NC#N)N(CCSCC1=CSC(N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	2950.3	Standard non polar	33892256
Tipepidine,4TMS,isomer #8	CN=C(NC#N)N(CCSCC1=CSC(N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	5268.6	Standard polar	33892256
Tipepidine,4TMS,isomer #9	CN=C(NC#N)N(CCSCC1=CSC(NC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	3399.9	Semi standard non polar	33892256
Tipepidine,4TMS,isomer #9	CN=C(NC#N)N(CCSCC1=CSC(NC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	2654.8	Standard non polar	33892256
Tipepidine,4TMS,isomer #9	CN=C(NC#N)N(CCSCC1=CSC(NC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	5392.4	Standard polar	33892256
Tipepidine,5TMS,isomer #1	CN=C(N(C#N)[Si](C)(C)C)N(CCSCC1=CSC(N(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	3227.8	Semi standard non polar	33892256
Tipepidine,5TMS,isomer #1	CN=C(N(C#N)[Si](C)(C)C)N(CCSCC1=CSC(N(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	2692.2	Standard non polar	33892256
Tipepidine,5TMS,isomer #1	CN=C(N(C#N)[Si](C)(C)C)N(CCSCC1=CSC(N(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	4641.7	Standard polar	33892256
Tipepidine,5TMS,isomer #2	CN=C(N(C#N)[Si](C)(C)C)N(CCSCC1=CSC(N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	3256.1	Semi standard non polar	33892256
Tipepidine,5TMS,isomer #2	CN=C(N(C#N)[Si](C)(C)C)N(CCSCC1=CSC(N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	3007.9	Standard non polar	33892256
Tipepidine,5TMS,isomer #2	CN=C(N(C#N)[Si](C)(C)C)N(CCSCC1=CSC(N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	4711.4	Standard polar	33892256
Tipepidine,5TMS,isomer #3	CN=C(N(C#N)[Si](C)(C)C)N(CCSCC1=CSC(NC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	3322.2	Semi standard non polar	33892256
Tipepidine,5TMS,isomer #3	CN=C(N(C#N)[Si](C)(C)C)N(CCSCC1=CSC(NC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	2721.8	Standard non polar	33892256
Tipepidine,5TMS,isomer #3	CN=C(N(C#N)[Si](C)(C)C)N(CCSCC1=CSC(NC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	4913.7	Standard polar	33892256
Tipepidine,5TMS,isomer #4	CN=C(NCCSCC1=CSC(N(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=N1)N(C#N)[Si](C)(C)C	3241.9	Semi standard non polar	33892256
Tipepidine,5TMS,isomer #4	CN=C(NCCSCC1=CSC(N(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=N1)N(C#N)[Si](C)(C)C	2803.9	Standard non polar	33892256
Tipepidine,5TMS,isomer #4	CN=C(NCCSCC1=CSC(N(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=N1)N(C#N)[Si](C)(C)C	4648.2	Standard polar	33892256
Tipepidine,5TMS,isomer #5	CN=C(NC#N)N(CCSCC1=CSC(N(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	3312.4	Semi standard non polar	33892256
Tipepidine,5TMS,isomer #5	CN=C(NC#N)N(CCSCC1=CSC(N(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	2743.9	Standard non polar	33892256
Tipepidine,5TMS,isomer #5	CN=C(NC#N)N(CCSCC1=CSC(N(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	4845.2	Standard polar	33892256
Tipepidine,6TMS,isomer #1	CN=C(N(C#N)[Si](C)(C)C)N(CCSCC1=CSC(N(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	3245.0	Semi standard non polar	33892256
Tipepidine,6TMS,isomer #1	CN=C(N(C#N)[Si](C)(C)C)N(CCSCC1=CSC(N(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	2845.4	Standard non polar	33892256
Tipepidine,6TMS,isomer #1	CN=C(N(C#N)[Si](C)(C)C)N(CCSCC1=CSC(N(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	4210.3	Standard polar	33892256
Tipepidine,1TBDMS,isomer #1	CN=C(NC#N)NCCSCC1=CSC(NC(=N)N[Si](C)(C)C(C)(C)C)=N1	3950.8	Semi standard non polar	33892256
Tipepidine,1TBDMS,isomer #1	CN=C(NC#N)NCCSCC1=CSC(NC(=N)N[Si](C)(C)C(C)(C)C)=N1	2924.0	Standard non polar	33892256
Tipepidine,1TBDMS,isomer #1	CN=C(NC#N)NCCSCC1=CSC(NC(=N)N[Si](C)(C)C(C)(C)C)=N1	6299.3	Standard polar	33892256
Tipepidine,1TBDMS,isomer #2	CN=C(NC#N)N(CCSCC1=CSC(NC(=N)N)=N1)[Si](C)(C)C(C)(C)C	3763.5	Semi standard non polar	33892256
Tipepidine,1TBDMS,isomer #2	CN=C(NC#N)N(CCSCC1=CSC(NC(=N)N)=N1)[Si](C)(C)C(C)(C)C	2892.5	Standard non polar	33892256
Tipepidine,1TBDMS,isomer #2	CN=C(NC#N)N(CCSCC1=CSC(NC(=N)N)=N1)[Si](C)(C)C(C)(C)C	6378.1	Standard polar	33892256
Tipepidine,1TBDMS,isomer #3	CN=C(NC#N)NCCSCC1=CSC(N(C(=N)N)[Si](C)(C)C(C)(C)C)=N1	3765.1	Semi standard non polar	33892256
Tipepidine,1TBDMS,isomer #3	CN=C(NC#N)NCCSCC1=CSC(N(C(=N)N)[Si](C)(C)C(C)(C)C)=N1	2932.2	Standard non polar	33892256
Tipepidine,1TBDMS,isomer #3	CN=C(NC#N)NCCSCC1=CSC(N(C(=N)N)[Si](C)(C)C(C)(C)C)=N1	6111.2	Standard polar	33892256
Tipepidine,1TBDMS,isomer #4	CN=C(NC#N)NCCSCC1=CSC(NC(N)=N[Si](C)(C)C(C)(C)C)=N1	3850.7	Semi standard non polar	33892256
Tipepidine,1TBDMS,isomer #4	CN=C(NC#N)NCCSCC1=CSC(NC(N)=N[Si](C)(C)C(C)(C)C)=N1	2862.9	Standard non polar	33892256
Tipepidine,1TBDMS,isomer #4	CN=C(NC#N)NCCSCC1=CSC(NC(N)=N[Si](C)(C)C(C)(C)C)=N1	6104.4	Standard polar	33892256
Tipepidine,1TBDMS,isomer #5	CN=C(NCCSCC1=CSC(NC(=N)N)=N1)N(C#N)[Si](C)(C)C(C)(C)C	3726.3	Semi standard non polar	33892256
Tipepidine,1TBDMS,isomer #5	CN=C(NCCSCC1=CSC(NC(=N)N)=N1)N(C#N)[Si](C)(C)C(C)(C)C	2879.3	Standard non polar	33892256
Tipepidine,1TBDMS,isomer #5	CN=C(NCCSCC1=CSC(NC(=N)N)=N1)N(C#N)[Si](C)(C)C(C)(C)C	6227.5	Standard polar	33892256
Tipepidine,2TBDMS,isomer #1	CN=C(NCCSCC1=CSC(NC(=N)N[Si](C)(C)C(C)(C)C)=N1)N(C#N)[Si](C)(C)C(C)(C)C	3925.0	Semi standard non polar	33892256
Tipepidine,2TBDMS,isomer #1	CN=C(NCCSCC1=CSC(NC(=N)N[Si](C)(C)C(C)(C)C)=N1)N(C#N)[Si](C)(C)C(C)(C)C	3101.6	Standard non polar	33892256
Tipepidine,2TBDMS,isomer #1	CN=C(NCCSCC1=CSC(NC(=N)N[Si](C)(C)C(C)(C)C)=N1)N(C#N)[Si](C)(C)C(C)(C)C	5685.7	Standard polar	33892256
Tipepidine,2TBDMS,isomer #10	CN=C(NC#N)NCCSCC1=CSC(N(C(N)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3818.1	Semi standard non polar	33892256
Tipepidine,2TBDMS,isomer #10	CN=C(NC#N)NCCSCC1=CSC(N(C(N)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3029.7	Standard non polar	33892256
Tipepidine,2TBDMS,isomer #10	CN=C(NC#N)NCCSCC1=CSC(N(C(N)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	5771.4	Standard polar	33892256
Tipepidine,2TBDMS,isomer #11	CN=C(NCCSCC1=CSC(NC(N)=N[Si](C)(C)C(C)(C)C)=N1)N(C#N)[Si](C)(C)C(C)(C)C	3798.4	Semi standard non polar	33892256
Tipepidine,2TBDMS,isomer #11	CN=C(NCCSCC1=CSC(NC(N)=N[Si](C)(C)C(C)(C)C)=N1)N(C#N)[Si](C)(C)C(C)(C)C	3022.6	Standard non polar	33892256
Tipepidine,2TBDMS,isomer #11	CN=C(NCCSCC1=CSC(NC(N)=N[Si](C)(C)C(C)(C)C)=N1)N(C#N)[Si](C)(C)C(C)(C)C	5773.5	Standard polar	33892256
Tipepidine,2TBDMS,isomer #2	CN=C(NC#N)N(CCSCC1=CSC(NC(=N)N[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	3993.6	Semi standard non polar	33892256
Tipepidine,2TBDMS,isomer #2	CN=C(NC#N)N(CCSCC1=CSC(NC(=N)N[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	3097.7	Standard non polar	33892256
Tipepidine,2TBDMS,isomer #2	CN=C(NC#N)N(CCSCC1=CSC(NC(=N)N[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	5844.5	Standard polar	33892256
Tipepidine,2TBDMS,isomer #3	CN=C(NC#N)NCCSCC1=CSC(N(C(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3906.3	Semi standard non polar	33892256
Tipepidine,2TBDMS,isomer #3	CN=C(NC#N)NCCSCC1=CSC(N(C(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3180.5	Standard non polar	33892256
Tipepidine,2TBDMS,isomer #3	CN=C(NC#N)NCCSCC1=CSC(N(C(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	5789.3	Standard polar	33892256
Tipepidine,2TBDMS,isomer #4	CN=C(NC#N)NCCSCC1=CSC(NC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)=N1	3975.4	Semi standard non polar	33892256
Tipepidine,2TBDMS,isomer #4	CN=C(NC#N)NCCSCC1=CSC(NC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)=N1	2927.8	Standard non polar	33892256
Tipepidine,2TBDMS,isomer #4	CN=C(NC#N)NCCSCC1=CSC(NC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)=N1	5876.8	Standard polar	33892256
Tipepidine,2TBDMS,isomer #5	CN=C(NC#N)NCCSCC1=CSC(NC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	4010.4	Semi standard non polar	33892256
Tipepidine,2TBDMS,isomer #5	CN=C(NC#N)NCCSCC1=CSC(NC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3270.0	Standard non polar	33892256
Tipepidine,2TBDMS,isomer #5	CN=C(NC#N)NCCSCC1=CSC(NC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	5933.9	Standard polar	33892256
Tipepidine,2TBDMS,isomer #6	CN=C(N(C#N)[Si](C)(C)C(C)(C)C)N(CCSCC1=CSC(NC(=N)N)=N1)[Si](C)(C)C(C)(C)C	3679.6	Semi standard non polar	33892256
Tipepidine,2TBDMS,isomer #6	CN=C(N(C#N)[Si](C)(C)C(C)(C)C)N(CCSCC1=CSC(NC(=N)N)=N1)[Si](C)(C)C(C)(C)C	3040.4	Standard non polar	33892256
Tipepidine,2TBDMS,isomer #6	CN=C(N(C#N)[Si](C)(C)C(C)(C)C)N(CCSCC1=CSC(NC(=N)N)=N1)[Si](C)(C)C(C)(C)C	5885.0	Standard polar	33892256
Tipepidine,2TBDMS,isomer #7	CN=C(NC#N)N(CCSCC1=CSC(N(C(=N)N)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	3755.8	Semi standard non polar	33892256
Tipepidine,2TBDMS,isomer #7	CN=C(NC#N)N(CCSCC1=CSC(N(C(=N)N)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	3113.9	Standard non polar	33892256
Tipepidine,2TBDMS,isomer #7	CN=C(NC#N)N(CCSCC1=CSC(N(C(=N)N)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	5768.2	Standard polar	33892256
Tipepidine,2TBDMS,isomer #8	CN=C(NC#N)N(CCSCC1=CSC(NC(N)=N[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	3870.9	Semi standard non polar	33892256
Tipepidine,2TBDMS,isomer #8	CN=C(NC#N)N(CCSCC1=CSC(NC(N)=N[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	3008.1	Standard non polar	33892256
Tipepidine,2TBDMS,isomer #8	CN=C(NC#N)N(CCSCC1=CSC(NC(N)=N[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	5863.2	Standard polar	33892256
Tipepidine,2TBDMS,isomer #9	CN=C(NCCSCC1=CSC(N(C(=N)N)[Si](C)(C)C(C)(C)C)=N1)N(C#N)[Si](C)(C)C(C)(C)C	3676.0	Semi standard non polar	33892256
Tipepidine,2TBDMS,isomer #9	CN=C(NCCSCC1=CSC(N(C(=N)N)[Si](C)(C)C(C)(C)C)=N1)N(C#N)[Si](C)(C)C(C)(C)C	3114.3	Standard non polar	33892256
Tipepidine,2TBDMS,isomer #9	CN=C(NCCSCC1=CSC(N(C(=N)N)[Si](C)(C)C(C)(C)C)=N1)N(C#N)[Si](C)(C)C(C)(C)C	5660.7	Standard polar	33892256
Tipepidine,3TBDMS,isomer #1	CN=C(N(C#N)[Si](C)(C)C(C)(C)C)N(CCSCC1=CSC(NC(=N)N[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	3896.6	Semi standard non polar	33892256
Tipepidine,3TBDMS,isomer #1	CN=C(N(C#N)[Si](C)(C)C(C)(C)C)N(CCSCC1=CSC(NC(=N)N[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	3229.3	Standard non polar	33892256
Tipepidine,3TBDMS,isomer #1	CN=C(N(C#N)[Si](C)(C)C(C)(C)C)N(CCSCC1=CSC(NC(=N)N[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	5316.1	Standard polar	33892256
Tipepidine,3TBDMS,isomer #10	CN=C(NC#N)NCCSCC1=CSC(NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	4018.6	Semi standard non polar	33892256
Tipepidine,3TBDMS,isomer #10	CN=C(NC#N)NCCSCC1=CSC(NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3164.6	Standard non polar	33892256
Tipepidine,3TBDMS,isomer #10	CN=C(NC#N)NCCSCC1=CSC(NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	5546.3	Standard polar	33892256
Tipepidine,3TBDMS,isomer #11	CN=C(N(C#N)[Si](C)(C)C(C)(C)C)N(CCSCC1=CSC(N(C(=N)N)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	3692.4	Semi standard non polar	33892256
Tipepidine,3TBDMS,isomer #11	CN=C(N(C#N)[Si](C)(C)C(C)(C)C)N(CCSCC1=CSC(N(C(=N)N)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	3220.6	Standard non polar	33892256
Tipepidine,3TBDMS,isomer #11	CN=C(N(C#N)[Si](C)(C)C(C)(C)C)N(CCSCC1=CSC(N(C(=N)N)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	5381.8	Standard polar	33892256
Tipepidine,3TBDMS,isomer #12	CN=C(N(C#N)[Si](C)(C)C(C)(C)C)N(CCSCC1=CSC(NC(N)=N[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	3783.0	Semi standard non polar	33892256
Tipepidine,3TBDMS,isomer #12	CN=C(N(C#N)[Si](C)(C)C(C)(C)C)N(CCSCC1=CSC(NC(N)=N[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	3127.5	Standard non polar	33892256
Tipepidine,3TBDMS,isomer #12	CN=C(N(C#N)[Si](C)(C)C(C)(C)C)N(CCSCC1=CSC(NC(N)=N[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	5563.2	Standard polar	33892256
Tipepidine,3TBDMS,isomer #13	CN=C(NC#N)N(CCSCC1=CSC(N(C(N)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	3854.8	Semi standard non polar	33892256
Tipepidine,3TBDMS,isomer #13	CN=C(NC#N)N(CCSCC1=CSC(N(C(N)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	3120.2	Standard non polar	33892256
Tipepidine,3TBDMS,isomer #13	CN=C(NC#N)N(CCSCC1=CSC(N(C(N)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	5517.2	Standard polar	33892256
Tipepidine,3TBDMS,isomer #14	CN=C(NCCSCC1=CSC(N(C(N)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)N(C#N)[Si](C)(C)C(C)(C)C	3773.7	Semi standard non polar	33892256
Tipepidine,3TBDMS,isomer #14	CN=C(NCCSCC1=CSC(N(C(N)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)N(C#N)[Si](C)(C)C(C)(C)C	3134.8	Standard non polar	33892256
Tipepidine,3TBDMS,isomer #14	CN=C(NCCSCC1=CSC(N(C(N)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)N(C#N)[Si](C)(C)C(C)(C)C	5437.1	Standard polar	33892256
Tipepidine,3TBDMS,isomer #2	CN=C(NCCSCC1=CSC(N(C(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)N(C#N)[Si](C)(C)C(C)(C)C	3864.6	Semi standard non polar	33892256
Tipepidine,3TBDMS,isomer #2	CN=C(NCCSCC1=CSC(N(C(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)N(C#N)[Si](C)(C)C(C)(C)C	3320.4	Standard non polar	33892256
Tipepidine,3TBDMS,isomer #2	CN=C(NCCSCC1=CSC(N(C(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)N(C#N)[Si](C)(C)C(C)(C)C	5199.5	Standard polar	33892256
Tipepidine,3TBDMS,isomer #3	CN=C(NCCSCC1=CSC(NC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)=N1)N(C#N)[Si](C)(C)C(C)(C)C	3935.1	Semi standard non polar	33892256
Tipepidine,3TBDMS,isomer #3	CN=C(NCCSCC1=CSC(NC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)=N1)N(C#N)[Si](C)(C)C(C)(C)C	3068.3	Standard non polar	33892256
Tipepidine,3TBDMS,isomer #3	CN=C(NCCSCC1=CSC(NC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)=N1)N(C#N)[Si](C)(C)C(C)(C)C	5368.5	Standard polar	33892256
Tipepidine,3TBDMS,isomer #4	CN=C(NCCSCC1=CSC(NC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)N(C#N)[Si](C)(C)C(C)(C)C	3946.2	Semi standard non polar	33892256
Tipepidine,3TBDMS,isomer #4	CN=C(NCCSCC1=CSC(NC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)N(C#N)[Si](C)(C)C(C)(C)C	3403.7	Standard non polar	33892256
Tipepidine,3TBDMS,isomer #4	CN=C(NCCSCC1=CSC(NC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)N(C#N)[Si](C)(C)C(C)(C)C	5372.8	Standard polar	33892256
Tipepidine,3TBDMS,isomer #5	CN=C(NC#N)N(CCSCC1=CSC(N(C(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	3936.5	Semi standard non polar	33892256
Tipepidine,3TBDMS,isomer #5	CN=C(NC#N)N(CCSCC1=CSC(N(C(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	3307.3	Standard non polar	33892256
Tipepidine,3TBDMS,isomer #5	CN=C(NC#N)N(CCSCC1=CSC(N(C(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	5353.2	Standard polar	33892256
Tipepidine,3TBDMS,isomer #6	CN=C(NC#N)N(CCSCC1=CSC(NC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	3987.3	Semi standard non polar	33892256
Tipepidine,3TBDMS,isomer #6	CN=C(NC#N)N(CCSCC1=CSC(NC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	3041.6	Standard non polar	33892256
Tipepidine,3TBDMS,isomer #6	CN=C(NC#N)N(CCSCC1=CSC(NC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	5504.8	Standard polar	33892256
Tipepidine,3TBDMS,isomer #7	CN=C(NC#N)N(CCSCC1=CSC(NC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	4016.5	Semi standard non polar	33892256
Tipepidine,3TBDMS,isomer #7	CN=C(NC#N)N(CCSCC1=CSC(NC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	3406.1	Standard non polar	33892256
Tipepidine,3TBDMS,isomer #7	CN=C(NC#N)N(CCSCC1=CSC(NC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	5503.1	Standard polar	33892256
Tipepidine,3TBDMS,isomer #8	CN=C(NC#N)NCCSCC1=CSC(N(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3910.3	Semi standard non polar	33892256
Tipepidine,3TBDMS,isomer #8	CN=C(NC#N)NCCSCC1=CSC(N(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3077.2	Standard non polar	33892256
Tipepidine,3TBDMS,isomer #8	CN=C(NC#N)NCCSCC1=CSC(N(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	5380.1	Standard polar	33892256
Tipepidine,3TBDMS,isomer #9	CN=C(NC#N)NCCSCC1=CSC(N(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3910.5	Semi standard non polar	33892256
Tipepidine,3TBDMS,isomer #9	CN=C(NC#N)NCCSCC1=CSC(N(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3473.2	Standard non polar	33892256
Tipepidine,3TBDMS,isomer #9	CN=C(NC#N)NCCSCC1=CSC(N(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	5448.5	Standard polar	33892256
Tipepidine,4TBDMS,isomer #1	CN=C(N(C#N)[Si](C)(C)C(C)(C)C)N(CCSCC1=CSC(N(C(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	3939.0	Semi standard non polar	33892256
Tipepidine,4TBDMS,isomer #1	CN=C(N(C#N)[Si](C)(C)C(C)(C)C)N(CCSCC1=CSC(N(C(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	3418.7	Standard non polar	33892256
Tipepidine,4TBDMS,isomer #1	CN=C(N(C#N)[Si](C)(C)C(C)(C)C)N(CCSCC1=CSC(N(C(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	4830.8	Standard polar	33892256
Tipepidine,4TBDMS,isomer #10	CN=C(NC#N)NCCSCC1=CSC(N(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	4019.6	Semi standard non polar	33892256
Tipepidine,4TBDMS,isomer #10	CN=C(NC#N)NCCSCC1=CSC(N(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3412.1	Standard non polar	33892256
Tipepidine,4TBDMS,isomer #10	CN=C(NC#N)NCCSCC1=CSC(N(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	5041.6	Standard polar	33892256
Tipepidine,4TBDMS,isomer #11	CN=C(N(C#N)[Si](C)(C)C(C)(C)C)N(CCSCC1=CSC(N(C(N)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	3852.2	Semi standard non polar	33892256
Tipepidine,4TBDMS,isomer #11	CN=C(N(C#N)[Si](C)(C)C(C)(C)C)N(CCSCC1=CSC(N(C(N)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	3243.3	Standard non polar	33892256
Tipepidine,4TBDMS,isomer #11	CN=C(N(C#N)[Si](C)(C)C(C)(C)C)N(CCSCC1=CSC(N(C(N)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	5239.6	Standard polar	33892256
Tipepidine,4TBDMS,isomer #2	CN=C(N(C#N)[Si](C)(C)C(C)(C)C)N(CCSCC1=CSC(NC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	3964.0	Semi standard non polar	33892256
Tipepidine,4TBDMS,isomer #2	CN=C(N(C#N)[Si](C)(C)C(C)(C)C)N(CCSCC1=CSC(NC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	3185.8	Standard non polar	33892256
Tipepidine,4TBDMS,isomer #2	CN=C(N(C#N)[Si](C)(C)C(C)(C)C)N(CCSCC1=CSC(NC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	5048.5	Standard polar	33892256
Tipepidine,4TBDMS,isomer #3	CN=C(N(C#N)[Si](C)(C)C(C)(C)C)N(CCSCC1=CSC(NC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	4024.1	Semi standard non polar	33892256
Tipepidine,4TBDMS,isomer #3	CN=C(N(C#N)[Si](C)(C)C(C)(C)C)N(CCSCC1=CSC(NC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	3507.4	Standard non polar	33892256
Tipepidine,4TBDMS,isomer #3	CN=C(N(C#N)[Si](C)(C)C(C)(C)C)N(CCSCC1=CSC(NC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	5033.4	Standard polar	33892256
Tipepidine,4TBDMS,isomer #4	CN=C(NCCSCC1=CSC(N(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)N(C#N)[Si](C)(C)C(C)(C)C	3926.4	Semi standard non polar	33892256
Tipepidine,4TBDMS,isomer #4	CN=C(NCCSCC1=CSC(N(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)N(C#N)[Si](C)(C)C(C)(C)C	3221.7	Standard non polar	33892256
Tipepidine,4TBDMS,isomer #4	CN=C(NCCSCC1=CSC(N(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)N(C#N)[Si](C)(C)C(C)(C)C	4847.3	Standard polar	33892256
Tipepidine,4TBDMS,isomer #5	CN=C(NCCSCC1=CSC(N(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)N(C#N)[Si](C)(C)C(C)(C)C	3970.6	Semi standard non polar	33892256
Tipepidine,4TBDMS,isomer #5	CN=C(NCCSCC1=CSC(N(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)N(C#N)[Si](C)(C)C(C)(C)C	3581.3	Standard non polar	33892256
Tipepidine,4TBDMS,isomer #5	CN=C(NCCSCC1=CSC(N(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)N(C#N)[Si](C)(C)C(C)(C)C	4917.8	Standard polar	33892256
Tipepidine,4TBDMS,isomer #6	CN=C(NCCSCC1=CSC(NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)N(C#N)[Si](C)(C)C(C)(C)C	4032.8	Semi standard non polar	33892256
Tipepidine,4TBDMS,isomer #6	CN=C(NCCSCC1=CSC(NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)N(C#N)[Si](C)(C)C(C)(C)C	3290.1	Standard non polar	33892256
Tipepidine,4TBDMS,isomer #6	CN=C(NCCSCC1=CSC(NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)N(C#N)[Si](C)(C)C(C)(C)C	5091.2	Standard polar	33892256
Tipepidine,4TBDMS,isomer #7	CN=C(NC#N)N(CCSCC1=CSC(N(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	4009.3	Semi standard non polar	33892256
Tipepidine,4TBDMS,isomer #7	CN=C(NC#N)N(CCSCC1=CSC(N(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	3196.1	Standard non polar	33892256
Tipepidine,4TBDMS,isomer #7	CN=C(NC#N)N(CCSCC1=CSC(N(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	5006.4	Standard polar	33892256
Tipepidine,4TBDMS,isomer #8	CN=C(NC#N)N(CCSCC1=CSC(N(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	4061.0	Semi standard non polar	33892256
Tipepidine,4TBDMS,isomer #8	CN=C(NC#N)N(CCSCC1=CSC(N(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	3564.9	Standard non polar	33892256
Tipepidine,4TBDMS,isomer #8	CN=C(NC#N)N(CCSCC1=CSC(N(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	5078.3	Standard polar	33892256
Tipepidine,4TBDMS,isomer #9	CN=C(NC#N)N(CCSCC1=CSC(NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	4102.3	Semi standard non polar	33892256
Tipepidine,4TBDMS,isomer #9	CN=C(NC#N)N(CCSCC1=CSC(NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	3263.4	Standard non polar	33892256
Tipepidine,4TBDMS,isomer #9	CN=C(NC#N)N(CCSCC1=CSC(NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	5229.8	Standard polar	33892256
Tipepidine,5TBDMS,isomer #1	CN=C(N(C#N)[Si](C)(C)C(C)(C)C)N(CCSCC1=CSC(N(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	4040.8	Semi standard non polar	33892256
Tipepidine,5TBDMS,isomer #1	CN=C(N(C#N)[Si](C)(C)C(C)(C)C)N(CCSCC1=CSC(N(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	3387.2	Standard non polar	33892256
Tipepidine,5TBDMS,isomer #1	CN=C(N(C#N)[Si](C)(C)C(C)(C)C)N(CCSCC1=CSC(N(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	4548.3	Standard polar	33892256
Tipepidine,5TBDMS,isomer #2	CN=C(N(C#N)[Si](C)(C)C(C)(C)C)N(CCSCC1=CSC(N(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	4127.9	Semi standard non polar	33892256
Tipepidine,5TBDMS,isomer #2	CN=C(N(C#N)[Si](C)(C)C(C)(C)C)N(CCSCC1=CSC(N(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	3691.7	Standard non polar	33892256
Tipepidine,5TBDMS,isomer #2	CN=C(N(C#N)[Si](C)(C)C(C)(C)C)N(CCSCC1=CSC(N(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	4590.4	Standard polar	33892256
Tipepidine,5TBDMS,isomer #3	CN=C(N(C#N)[Si](C)(C)C(C)(C)C)N(CCSCC1=CSC(NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	4165.2	Semi standard non polar	33892256
Tipepidine,5TBDMS,isomer #3	CN=C(N(C#N)[Si](C)(C)C(C)(C)C)N(CCSCC1=CSC(NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	3436.5	Standard non polar	33892256
Tipepidine,5TBDMS,isomer #3	CN=C(N(C#N)[Si](C)(C)C(C)(C)C)N(CCSCC1=CSC(NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	4775.1	Standard polar	33892256
Tipepidine,5TBDMS,isomer #4	CN=C(NCCSCC1=CSC(N(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)N(C#N)[Si](C)(C)C(C)(C)C	4123.3	Semi standard non polar	33892256
Tipepidine,5TBDMS,isomer #4	CN=C(NCCSCC1=CSC(N(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)N(C#N)[Si](C)(C)C(C)(C)C	3537.2	Standard non polar	33892256
Tipepidine,5TBDMS,isomer #4	CN=C(NCCSCC1=CSC(N(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)N(C#N)[Si](C)(C)C(C)(C)C	4549.6	Standard polar	33892256
Tipepidine,5TBDMS,isomer #5	CN=C(NC#N)N(CCSCC1=CSC(N(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	4230.5	Semi standard non polar	33892256
Tipepidine,5TBDMS,isomer #5	CN=C(NC#N)N(CCSCC1=CSC(N(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	3508.0	Standard non polar	33892256
Tipepidine,5TBDMS,isomer #5	CN=C(NC#N)N(CCSCC1=CSC(N(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	4675.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tipepidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-1910000000-00398b16b76fb8572b20	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tipepidine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tipepidine 10V, Negative-QTOF	splash10-03ds-9766000000-3c4022d9b41b44800dae	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tipepidine 20V, Negative-QTOF	splash10-00kf-9560000000-93dfb57461d8cd2db347	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tipepidine 40V, Negative-QTOF	splash10-0006-9200000000-faeb2fd523d4c53a63b4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tipepidine 10V, Positive-QTOF	splash10-03di-3958000000-9e8a8cabc38391bd57bc	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tipepidine 20V, Positive-QTOF	splash10-08mu-5930000000-ccf60b8aaca09011042b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tipepidine 40V, Positive-QTOF	splash10-01qd-9300000000-1fca1979a6822e4024ad	2016-06-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

45601

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Tipepidine (HMDB0259105)

MOL for HMDB0259105 (Tipepidine)

3D MOL for HMDB0259105 (Tipepidine)

3D SDF for HMDB0259105 (Tipepidine)

3D-SDF for HMDB0259105 (Tipepidine)

PDB for HMDB0259105 (Tipepidine)

3D PDB for HMDB0259105 (Tipepidine)

SMILES for HMDB0259105 (Tipepidine)

INCHI for HMDB0259105 (Tipepidine)

Structure for HMDB0259105 (Tipepidine)

3D Structure for HMDB0259105 (Tipepidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra