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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:59:11 UTC

Update Date

2021-09-26 23:01:12 UTC

HMDB ID

HMDB0250014

Secondary Accession Numbers

None

Metabolite Identification

Common Name

S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea

Description

S,S'-(1,4-Phenylene-Bis(1,2-Ethanediyl))Bis-Isothiourea, also known as pbit CPD, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. S,S'-(1,4-Phenylene-Bis(1,2-Ethanediyl))Bis-Isothiourea is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). S,s'-(1,4-phenylene-bis(1,2-ethanediyl))bis-isothiourea is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea 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

HMDB0250014
     RDKit          3D
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea
 36 36  0  0  0  0  0  0  0  0999 V2000
   -5.1982   -1.9484   -0.2928 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8528   -0.8610   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2138   -0.9859    0.2234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2052    0.7739   -0.3926 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4291    0.6635   -0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7542    0.2302    0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2850    0.1381    0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4560    1.2222    0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8991    1.0573    0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787   -0.1456   -0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8096   -0.3038   -0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5030   -0.7705    0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2817   -0.9995    0.4214 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1017    0.5256    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3653    0.5638   -0.1369 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4150    1.7893    0.0369 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5286   -1.2073   -0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8359   -1.0821   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2277   -2.0974   -0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5810   -0.4422    1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8168   -1.6271   -0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0082    1.6093   -1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2668   -0.1321   -1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1110   -0.7108    0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8653    1.0849    1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8613    2.1524    0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5296    1.9392    0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9552   -1.0493   -1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2279    0.6937   -0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0205   -1.6970    1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3427   -0.0023    1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8979   -0.3281   -0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9129    2.0500    0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3995    2.4043   -0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8857   -2.1587   -0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4864   -1.9267   -0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 14 16  1  0
 10 17  1  0
 17 18  2  0
 18  7  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  8 26  1  0
  9 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 15 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
M  END

4BT
  Mrv0541 02231215592D          

 18 18  0  0  0  0            999 V2000
    1.7901    1.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0756    1.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678    0.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678    1.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533    1.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3612    1.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3612    0.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533   -0.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822   -0.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822   -1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2112   -2.6586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4967   -2.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4967   -1.4211    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822   -2.6586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9335    1.4664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191    1.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046    1.4664    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191    0.2289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250014

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=N)SCCC1=CC=C(CCSC(N)=N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H18N4S2/c13-11(14)17-7-5-9-1-2-10(4-3-9)6-8-18-12(15)16/h1-4H,5-8H2,(H3,13,14)(H3,15,16)

> <INCHI_KEY>
FZWGDUUJDZCYJR-UHFFFAOYSA-N

> <FORMULA>
C12H18N4S2

> <MOLECULAR_WEIGHT>
282.428

> <EXACT_MASS>
282.097287976

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.16563448713808

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2-{4-[2-(carbamimidoylsulfanyl)ethyl]phenyl}ethyl)sulfanyl]methanimidamide

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
2.67238789

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.88568174891395

> <JCHEM_POLAR_SURFACE_AREA>
99.74000000000001

> <JCHEM_REFRACTIVITY>
102.73419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{4-[2-(carbamimidoylsulfanyl)ethyl]phenyl}ethyl)sulfanylmethanimidamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250014
     RDKit          3D
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea
 36 36  0  0  0  0  0  0  0  0999 V2000
   -5.1982   -1.9484   -0.2928 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8528   -0.8610   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2138   -0.9859    0.2234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2052    0.7739   -0.3926 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4291    0.6635   -0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7542    0.2302    0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2850    0.1381    0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4560    1.2222    0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8991    1.0573    0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787   -0.1456   -0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8096   -0.3038   -0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5030   -0.7705    0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2817   -0.9995    0.4214 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1017    0.5256    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3653    0.5638   -0.1369 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4150    1.7893    0.0369 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5286   -1.2073   -0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8359   -1.0821   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2277   -2.0974   -0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5810   -0.4422    1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8168   -1.6271   -0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0082    1.6093   -1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2668   -0.1321   -1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1110   -0.7108    0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8653    1.0849    1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8613    2.1524    0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5296    1.9392    0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9552   -1.0493   -1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2279    0.6937   -0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0205   -1.6970    1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3427   -0.0023    1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8979   -0.3281   -0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9129    2.0500    0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3995    2.4043   -0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8857   -2.1587   -0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4864   -1.9267   -0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 14 16  1  0
 10 17  1  0
 17 18  2  0
 18  7  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  8 26  1  0
  9 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 15 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 4BT                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       3.342   1.967   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.008   2.737   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.993   0.427   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.993   1.967   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.659   2.737   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.674   1.967   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.674   0.427   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.659  -0.343   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.327  -0.343   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.327  -1.883   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -5.994  -4.963   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -4.661  -4.193   0.000  0.00  0.00           C+0
HETATM   13  S   UNK     0      -4.661  -2.653   0.000  0.00  0.00           S+0
HETATM   14  N   UNK     0      -3.327  -4.963   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       7.343   2.737   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       6.009   1.967   0.000  0.00  0.00           C+0
HETATM   17  S   UNK     0       4.675   2.737   0.000  0.00  0.00           S+0
HETATM   18  N   UNK     0       6.009   0.427   0.000  0.00  0.00           N+0
CONECT    1    2   17                                                       
CONECT    2    1    6                                                       
CONECT    3    4    8    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    2    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    3    7                                                       
CONECT    9    3   10                                                       
CONECT   10    9   13                                                       
CONECT   11   12                                                            
CONECT   12   11   13   14                                                  
CONECT   13   10   12                                                       
CONECT   14   12                                                            
CONECT   15   16                                                            
CONECT   16   15   17   18                                                  
CONECT   17    1   16                                                       
CONECT   18   16                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0250014
HETATM    1  N1  UNL     1      -5.198  -1.948  -0.293  1.00  0.00           N  
HETATM    2  C1  UNL     1      -5.853  -0.861  -0.148  1.00  0.00           C  
HETATM    3  N2  UNL     1      -7.214  -0.986   0.223  1.00  0.00           N  
HETATM    4  S1  UNL     1      -5.205   0.774  -0.393  1.00  0.00           S  
HETATM    5  C2  UNL     1      -3.429   0.664  -0.705  1.00  0.00           C  
HETATM    6  C3  UNL     1      -2.754   0.230   0.577  1.00  0.00           C  
HETATM    7  C4  UNL     1      -1.285   0.138   0.288  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.456   1.222   0.468  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.899   1.057   0.174  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.379  -0.146  -0.277  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.810  -0.304  -0.583  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.503  -0.771   0.692  1.00  0.00           C  
HETATM   13  S2  UNL     1       5.282  -0.999   0.421  1.00  0.00           S  
HETATM   14  C10 UNL     1       6.102   0.526   0.084  1.00  0.00           C  
HETATM   15  N3  UNL     1       7.365   0.564  -0.137  1.00  0.00           N  
HETATM   16  N4  UNL     1       5.415   1.789   0.037  1.00  0.00           N  
HETATM   17  C11 UNL     1       0.529  -1.207  -0.447  1.00  0.00           C  
HETATM   18  C12 UNL     1      -0.836  -1.082  -0.164  1.00  0.00           C  
HETATM   19  H1  UNL     1      -4.228  -2.097  -0.552  1.00  0.00           H  
HETATM   20  H2  UNL     1      -7.581  -0.442   1.020  1.00  0.00           H  
HETATM   21  H3  UNL     1      -7.817  -1.627  -0.319  1.00  0.00           H  
HETATM   22  H4  UNL     1      -3.008   1.609  -1.080  1.00  0.00           H  
HETATM   23  H5  UNL     1      -3.267  -0.132  -1.489  1.00  0.00           H  
HETATM   24  H6  UNL     1      -3.111  -0.711   0.970  1.00  0.00           H  
HETATM   25  H7  UNL     1      -2.865   1.085   1.287  1.00  0.00           H  
HETATM   26  H8  UNL     1      -0.861   2.152   0.824  1.00  0.00           H  
HETATM   27  H9  UNL     1       1.530   1.939   0.329  1.00  0.00           H  
HETATM   28  H10 UNL     1       2.955  -1.049  -1.397  1.00  0.00           H  
HETATM   29  H11 UNL     1       3.228   0.694  -0.866  1.00  0.00           H  
HETATM   30  H12 UNL     1       3.020  -1.697   1.051  1.00  0.00           H  
HETATM   31  H13 UNL     1       3.343  -0.002   1.475  1.00  0.00           H  
HETATM   32  H14 UNL     1       7.898  -0.328  -0.112  1.00  0.00           H  
HETATM   33  H15 UNL     1       4.913   2.050   0.937  1.00  0.00           H  
HETATM   34  H16 UNL     1       5.400   2.404  -0.791  1.00  0.00           H  
HETATM   35  H17 UNL     1       0.886  -2.159  -0.801  1.00  0.00           H  
HETATM   36  H18 UNL     1      -1.486  -1.927  -0.304  1.00  0.00           H  
CONECT    1    2    2   19
CONECT    2    3    4
CONECT    3   20   21
CONECT    4    5
CONECT    5    6   22   23
CONECT    6    7   24   25
CONECT    7    8    8   18
CONECT    8    9   26
CONECT    9   10   10   27
CONECT   10   11   17
CONECT   11   12   28   29
CONECT   12   13   30   31
CONECT   13   14
CONECT   14   15   15   16
CONECT   15   32
CONECT   16   33   34
CONECT   17   18   18   35
CONECT   18   36
END

HMDB0250014
     RDKit          3D
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea
 36 36  0  0  0  0  0  0  0  0999 V2000
   -5.1982   -1.9484   -0.2928 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8528   -0.8610   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2138   -0.9859    0.2234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2052    0.7739   -0.3926 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4291    0.6635   -0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7542    0.2302    0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2850    0.1381    0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4560    1.2222    0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8991    1.0573    0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787   -0.1456   -0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8096   -0.3038   -0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5030   -0.7705    0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2817   -0.9995    0.4214 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1017    0.5256    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3653    0.5638   -0.1369 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4150    1.7893    0.0369 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5286   -1.2073   -0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8359   -1.0821   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2277   -2.0974   -0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5810   -0.4422    1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8168   -1.6271   -0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0082    1.6093   -1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2668   -0.1321   -1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1110   -0.7108    0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8653    1.0849    1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8613    2.1524    0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5296    1.9392    0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9552   -1.0493   -1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2279    0.6937   -0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0205   -1.6970    1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3427   -0.0023    1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8979   -0.3281   -0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9129    2.0500    0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3995    2.4043   -0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8857   -2.1587   -0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4864   -1.9267   -0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 14 16  1  0
 10 17  1  0
 17 18  2  0
 18  7  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  8 26  1  0
  9 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 15 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
S,S'-1,4-phenylene-bis(1,2-ethanediyl)bis-isothiourea	MeSH
PBIT CPD	MeSH
[(2-{4-[2-(carbamimidoylsulphanyl)ethyl]phenyl}ethyl)sulphanyl]methanimidamide	Generator

Chemical Formula

C₁₂H₁₈N₄S₂

Average Molecular Weight

282.428

Monoisotopic Molecular Weight

282.097287976

IUPAC Name

[(2-{4-[2-(carbamimidoylsulfanyl)ethyl]phenyl}ethyl)sulfanyl]methanimidamide

Traditional Name

(2-{4-[2-(carbamimidoylsulfanyl)ethyl]phenyl}ethyl)sulfanylmethanimidamide

CAS Registry Number

Not Available

SMILES

NC(=N)SCCC1=CC=C(CCSC(N)=N)C=C1

InChI Identifier

InChI=1S/C12H18N4S2/c13-11(14)17-7-5-9-1-2-10(4-3-9)6-8-18-12(15)16/h1-4H,5-8H2,(H3,13,14)(H3,15,16)

InChI Key

FZWGDUUJDZCYJR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Isothiourea
Sulfenyl compound
Carboximidamide
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Imine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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 (PMID: 31557052)

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	1.33	ALOGPS
logP	2.67	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Basic)	10.89	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	99.74 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	102.73 m³·mol⁻¹	ChemAxon
Polarizability	31.17 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]+	168.821	30932474
DeepCCS	[M-H]-	166.463	30932474
DeepCCS	[M-2H]-	199.506	30932474
DeepCCS	[M+Na]+	175.089	30932474
AllCCS	[M+H]+	159.9	32859911
AllCCS	[M+H-H2O]+	156.7	32859911
AllCCS	[M+NH4]+	162.8	32859911
AllCCS	[M+Na]+	163.6	32859911
AllCCS	[M-H]-	165.6	32859911
AllCCS	[M+Na-2H]-	166.0	32859911
AllCCS	[M+HCOO]-	166.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea	NC(=N)SCCC1=CC=C(CCSC(N)=N)C=C1	4331.9	Standard polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea	NC(=N)SCCC1=CC=C(CCSC(N)=N)C=C1	2543.9	Standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea	NC(=N)SCCC1=CC=C(CCSC(N)=N)C=C1	3204.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,1TMS,isomer #1	C[Si](C)(C)NC(=N)SCCC1=CC=C(CCSC(=N)N)C=C1	3104.0	Semi standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,1TMS,isomer #1	C[Si](C)(C)NC(=N)SCCC1=CC=C(CCSC(=N)N)C=C1	2562.7	Standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,1TMS,isomer #1	C[Si](C)(C)NC(=N)SCCC1=CC=C(CCSC(=N)N)C=C1	5045.1	Standard polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,1TMS,isomer #2	C[Si](C)(C)N=C(N)SCCC1=CC=C(CCSC(=N)N)C=C1	2959.8	Semi standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,1TMS,isomer #2	C[Si](C)(C)N=C(N)SCCC1=CC=C(CCSC(=N)N)C=C1	2519.2	Standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,1TMS,isomer #2	C[Si](C)(C)N=C(N)SCCC1=CC=C(CCSC(=N)N)C=C1	4993.4	Standard polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,2TMS,isomer #1	C[Si](C)(C)NC(=N)SCCC1=CC=C(CCSC(=N)N[Si](C)(C)C)C=C1	3250.8	Semi standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,2TMS,isomer #1	C[Si](C)(C)NC(=N)SCCC1=CC=C(CCSC(=N)N[Si](C)(C)C)C=C1	2690.8	Standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,2TMS,isomer #1	C[Si](C)(C)NC(=N)SCCC1=CC=C(CCSC(=N)N[Si](C)(C)C)C=C1	4598.9	Standard polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,2TMS,isomer #2	C[Si](C)(C)N(C(=N)SCCC1=CC=C(CCSC(=N)N)C=C1)[Si](C)(C)C	3180.6	Semi standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,2TMS,isomer #2	C[Si](C)(C)N(C(=N)SCCC1=CC=C(CCSC(=N)N)C=C1)[Si](C)(C)C	2756.9	Standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,2TMS,isomer #2	C[Si](C)(C)N(C(=N)SCCC1=CC=C(CCSC(=N)N)C=C1)[Si](C)(C)C	4860.8	Standard polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,2TMS,isomer #3	C[Si](C)(C)N=C(N[Si](C)(C)C)SCCC1=CC=C(CCSC(=N)N)C=C1	3070.0	Semi standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,2TMS,isomer #3	C[Si](C)(C)N=C(N[Si](C)(C)C)SCCC1=CC=C(CCSC(=N)N)C=C1	2532.0	Standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,2TMS,isomer #3	C[Si](C)(C)N=C(N[Si](C)(C)C)SCCC1=CC=C(CCSC(=N)N)C=C1	4764.2	Standard polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,2TMS,isomer #4	C[Si](C)(C)N=C(N)SCCC1=CC=C(CCSC(=N)N[Si](C)(C)C)C=C1	3127.9	Semi standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,2TMS,isomer #4	C[Si](C)(C)N=C(N)SCCC1=CC=C(CCSC(=N)N[Si](C)(C)C)C=C1	2646.0	Standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,2TMS,isomer #4	C[Si](C)(C)N=C(N)SCCC1=CC=C(CCSC(=N)N[Si](C)(C)C)C=C1	4659.6	Standard polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,2TMS,isomer #5	C[Si](C)(C)N=C(N)SCCC1=CC=C(CCSC(N)=N[Si](C)(C)C)C=C1	3007.0	Semi standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,2TMS,isomer #5	C[Si](C)(C)N=C(N)SCCC1=CC=C(CCSC(N)=N[Si](C)(C)C)C=C1	2469.7	Standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,2TMS,isomer #5	C[Si](C)(C)N=C(N)SCCC1=CC=C(CCSC(N)=N[Si](C)(C)C)C=C1	4745.7	Standard polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,3TMS,isomer #1	C[Si](C)(C)NC(=N)SCCC1=CC=C(CCSC(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3253.5	Semi standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,3TMS,isomer #1	C[Si](C)(C)NC(=N)SCCC1=CC=C(CCSC(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2895.2	Standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,3TMS,isomer #1	C[Si](C)(C)NC(=N)SCCC1=CC=C(CCSC(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4355.8	Standard polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,3TMS,isomer #2	C[Si](C)(C)N=C(N[Si](C)(C)C)SCCC1=CC=C(CCSC(=N)N[Si](C)(C)C)C=C1	3181.0	Semi standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,3TMS,isomer #2	C[Si](C)(C)N=C(N[Si](C)(C)C)SCCC1=CC=C(CCSC(=N)N[Si](C)(C)C)C=C1	2642.4	Standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,3TMS,isomer #2	C[Si](C)(C)N=C(N[Si](C)(C)C)SCCC1=CC=C(CCSC(=N)N[Si](C)(C)C)C=C1	4289.2	Standard polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,3TMS,isomer #3	C[Si](C)(C)N=C(SCCC1=CC=C(CCSC(=N)N)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3105.0	Semi standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,3TMS,isomer #3	C[Si](C)(C)N=C(SCCC1=CC=C(CCSC(=N)N)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2622.8	Standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,3TMS,isomer #3	C[Si](C)(C)N=C(SCCC1=CC=C(CCSC(=N)N)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4533.6	Standard polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,3TMS,isomer #4	C[Si](C)(C)N=C(N)SCCC1=CC=C(CCSC(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3174.1	Semi standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,3TMS,isomer #4	C[Si](C)(C)N=C(N)SCCC1=CC=C(CCSC(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2819.5	Standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,3TMS,isomer #4	C[Si](C)(C)N=C(N)SCCC1=CC=C(CCSC(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4538.3	Standard polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,3TMS,isomer #5	C[Si](C)(C)N=C(N)SCCC1=CC=C(CCSC(=N[Si](C)(C)C)N[Si](C)(C)C)C=C1	3105.8	Semi standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,3TMS,isomer #5	C[Si](C)(C)N=C(N)SCCC1=CC=C(CCSC(=N[Si](C)(C)C)N[Si](C)(C)C)C=C1	2494.5	Standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,3TMS,isomer #5	C[Si](C)(C)N=C(N)SCCC1=CC=C(CCSC(=N[Si](C)(C)C)N[Si](C)(C)C)C=C1	4450.2	Standard polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,4TMS,isomer #1	C[Si](C)(C)N(C(=N)SCCC1=CC=C(CCSC(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	3233.8	Semi standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,4TMS,isomer #1	C[Si](C)(C)N(C(=N)SCCC1=CC=C(CCSC(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	3093.3	Standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,4TMS,isomer #1	C[Si](C)(C)N(C(=N)SCCC1=CC=C(CCSC(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	4075.4	Standard polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,4TMS,isomer #2	C[Si](C)(C)N=C(N[Si](C)(C)C)SCCC1=CC=C(CCSC(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3162.1	Semi standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,4TMS,isomer #2	C[Si](C)(C)N=C(N[Si](C)(C)C)SCCC1=CC=C(CCSC(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2825.3	Standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,4TMS,isomer #2	C[Si](C)(C)N=C(N[Si](C)(C)C)SCCC1=CC=C(CCSC(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4012.5	Standard polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,4TMS,isomer #3	C[Si](C)(C)N=C(SCCC1=CC=C(CCSC(=N)N[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3174.4	Semi standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,4TMS,isomer #3	C[Si](C)(C)N=C(SCCC1=CC=C(CCSC(=N)N[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2733.1	Standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,4TMS,isomer #3	C[Si](C)(C)N=C(SCCC1=CC=C(CCSC(=N)N[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3942.3	Standard polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,4TMS,isomer #4	C[Si](C)(C)N=C(N[Si](C)(C)C)SCCC1=CC=C(CCSC(=N[Si](C)(C)C)N[Si](C)(C)C)C=C1	3135.5	Semi standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,4TMS,isomer #4	C[Si](C)(C)N=C(N[Si](C)(C)C)SCCC1=CC=C(CCSC(=N[Si](C)(C)C)N[Si](C)(C)C)C=C1	2535.8	Standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,4TMS,isomer #4	C[Si](C)(C)N=C(N[Si](C)(C)C)SCCC1=CC=C(CCSC(=N[Si](C)(C)C)N[Si](C)(C)C)C=C1	3958.2	Standard polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,4TMS,isomer #5	C[Si](C)(C)N=C(N)SCCC1=CC=C(CCSC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3126.2	Semi standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,4TMS,isomer #5	C[Si](C)(C)N=C(N)SCCC1=CC=C(CCSC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2560.8	Standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,4TMS,isomer #5	C[Si](C)(C)N=C(N)SCCC1=CC=C(CCSC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4231.6	Standard polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,5TMS,isomer #1	C[Si](C)(C)N=C(SCCC1=CC=C(CCSC(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3147.7	Semi standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,5TMS,isomer #1	C[Si](C)(C)N=C(SCCC1=CC=C(CCSC(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2917.5	Standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,5TMS,isomer #1	C[Si](C)(C)N=C(SCCC1=CC=C(CCSC(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3657.4	Standard polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,5TMS,isomer #2	C[Si](C)(C)N=C(N[Si](C)(C)C)SCCC1=CC=C(CCSC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3119.0	Semi standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,5TMS,isomer #2	C[Si](C)(C)N=C(N[Si](C)(C)C)SCCC1=CC=C(CCSC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2602.5	Standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,5TMS,isomer #2	C[Si](C)(C)N=C(N[Si](C)(C)C)SCCC1=CC=C(CCSC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3619.1	Standard polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,6TMS,isomer #1	C[Si](C)(C)N=C(SCCC1=CC=C(CCSC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3152.3	Semi standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,6TMS,isomer #1	C[Si](C)(C)N=C(SCCC1=CC=C(CCSC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2679.9	Standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,6TMS,isomer #1	C[Si](C)(C)N=C(SCCC1=CC=C(CCSC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3265.7	Standard polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)SCCC1=CC=C(CCSC(=N)N)C=C1	3331.9	Semi standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)SCCC1=CC=C(CCSC(=N)N)C=C1	2789.3	Standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)SCCC1=CC=C(CCSC(=N)N)C=C1	4993.0	Standard polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N)SCCC1=CC=C(CCSC(=N)N)C=C1	3216.7	Semi standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N)SCCC1=CC=C(CCSC(=N)N)C=C1	2720.0	Standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N)SCCC1=CC=C(CCSC(=N)N)C=C1	5014.6	Standard polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)SCCC1=CC=C(CCSC(=N)N[Si](C)(C)C(C)(C)C)C=C1	3671.9	Semi standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)SCCC1=CC=C(CCSC(=N)N[Si](C)(C)C(C)(C)C)C=C1	3115.4	Standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)SCCC1=CC=C(CCSC(=N)N[Si](C)(C)C(C)(C)C)C=C1	4509.5	Standard polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=N)SCCC1=CC=C(CCSC(=N)N)C=C1)[Si](C)(C)C(C)(C)C	3554.7	Semi standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=N)SCCC1=CC=C(CCSC(=N)N)C=C1)[Si](C)(C)C(C)(C)C	3163.6	Standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=N)SCCC1=CC=C(CCSC(=N)N)C=C1)[Si](C)(C)C(C)(C)C	4828.2	Standard polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)SCCC1=CC=C(CCSC(=N)N)C=C1	3473.1	Semi standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)SCCC1=CC=C(CCSC(=N)N)C=C1	2920.5	Standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)SCCC1=CC=C(CCSC(=N)N)C=C1	4713.9	Standard polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N)SCCC1=CC=C(CCSC(=N)N[Si](C)(C)C(C)(C)C)C=C1	3580.1	Semi standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N)SCCC1=CC=C(CCSC(=N)N[Si](C)(C)C(C)(C)C)C=C1	3021.2	Standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N)SCCC1=CC=C(CCSC(=N)N[Si](C)(C)C(C)(C)C)C=C1	4677.2	Standard polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N)SCCC1=CC=C(CCSC(N)=N[Si](C)(C)C(C)(C)C)C=C1	3481.1	Semi standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N)SCCC1=CC=C(CCSC(N)=N[Si](C)(C)C(C)(C)C)C=C1	2774.5	Standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N)SCCC1=CC=C(CCSC(N)=N[Si](C)(C)C(C)(C)C)C=C1	4848.8	Standard polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)SCCC1=CC=C(CCSC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3855.3	Semi standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)SCCC1=CC=C(CCSC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3441.5	Standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)SCCC1=CC=C(CCSC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4286.7	Standard polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)SCCC1=CC=C(CCSC(=N)N[Si](C)(C)C(C)(C)C)C=C1	3795.2	Semi standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)SCCC1=CC=C(CCSC(=N)N[Si](C)(C)C(C)(C)C)C=C1	3166.1	Standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)SCCC1=CC=C(CCSC(=N)N[Si](C)(C)C(C)(C)C)C=C1	4225.4	Standard polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(SCCC1=CC=C(CCSC(=N)N)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3719.3	Semi standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(SCCC1=CC=C(CCSC(=N)N)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3126.7	Standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(SCCC1=CC=C(CCSC(=N)N)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4484.5	Standard polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N)SCCC1=CC=C(CCSC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3785.5	Semi standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N)SCCC1=CC=C(CCSC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3318.9	Standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N)SCCC1=CC=C(CCSC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4545.9	Standard polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N)SCCC1=CC=C(CCSC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C1	3721.3	Semi standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N)SCCC1=CC=C(CCSC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C1	2937.9	Standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N)SCCC1=CC=C(CCSC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C1	4489.5	Standard polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=N)SCCC1=CC=C(CCSC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4009.6	Semi standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=N)SCCC1=CC=C(CCSC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3735.7	Standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=N)SCCC1=CC=C(CCSC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4103.7	Standard polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)SCCC1=CC=C(CCSC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3981.3	Semi standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)SCCC1=CC=C(CCSC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3447.4	Standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)SCCC1=CC=C(CCSC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4056.9	Standard polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(SCCC1=CC=C(CCSC(=N)N[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4023.7	Semi standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(SCCC1=CC=C(CCSC(=N)N[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3358.4	Standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(SCCC1=CC=C(CCSC(=N)N[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4001.9	Standard polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)SCCC1=CC=C(CCSC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C1	3937.8	Semi standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)SCCC1=CC=C(CCSC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C1	3127.4	Standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)SCCC1=CC=C(CCSC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C1	4010.1	Standard polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N)SCCC1=CC=C(CCSC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3959.3	Semi standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N)SCCC1=CC=C(CCSC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3118.5	Standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N)SCCC1=CC=C(CCSC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4325.0	Standard polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(SCCC1=CC=C(CCSC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4172.5	Semi standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(SCCC1=CC=C(CCSC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3641.4	Standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(SCCC1=CC=C(CCSC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3815.6	Standard polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)SCCC1=CC=C(CCSC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4113.5	Semi standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)SCCC1=CC=C(CCSC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3303.5	Standard non polar	33892256
S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)SCCC1=CC=C(CCSC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3800.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9850000000-c90fb6ae02dc647bfd09	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea 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 - S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea 10V, Positive-QTOF	splash10-001c-0290000000-3a83f3d541d3e2a047dd	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea 20V, Positive-QTOF	splash10-053r-2960000000-3bea33a236ccf5c245ec	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea 40V, Positive-QTOF	splash10-01u0-2910000000-89eda7a243489c24fd3d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea 10V, Negative-QTOF	splash10-003r-8090000000-5193d1bb73a597c11a1e	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea 20V, Negative-QTOF	splash10-004i-9010000000-0c9119803e54a3b5daf6	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea 40V, Negative-QTOF	splash10-052f-9000000000-ef41d357ca6c76b261ae	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea 10V, Positive-QTOF	splash10-0159-0090000000-a7b3ae26abc6c9147b9b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea 20V, Positive-QTOF	splash10-001i-0930000000-a0ff448c9031b67e92ea	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea 40V, Positive-QTOF	splash10-07c6-1900000000-1f3a5a8bdc56f69067da	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea 10V, Negative-QTOF	splash10-001i-3090000000-5f977472c6f6ccc1683f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea 20V, Negative-QTOF	splash10-0002-2900000000-2f8fc43749df2b706134	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea 40V, Negative-QTOF	splash10-0a4i-9000000000-f285c8f7842d9ede30ab	2021-10-12	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

DB02141

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1337

PDB ID

4BT

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 S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea (HMDB0250014)

MOL for HMDB0250014 (S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea)

3D MOL for HMDB0250014 (S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea)

3D SDF for HMDB0250014 (S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea)

3D-SDF for HMDB0250014 (S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea)

PDB for HMDB0250014 (S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea)

3D PDB for HMDB0250014 (S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea)

SMILES for HMDB0250014 (S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea)

INCHI for HMDB0250014 (S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea)

Structure for HMDB0250014 (S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea)

3D Structure for HMDB0250014 (S,S'-(1,4-Phenylene-bis(1,2-ethanediyl))bis-isothiourea)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra