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Showing metabocard for 2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide (HMDB0244625)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:46:21 UTC
Update Date2021-09-26 22:52:29 UTC
HMDB IDHMDB0244625
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide
DescriptionN-{[(3-aminopyridin-2-yl)methylidene]amino}carbamimidothioic acid belongs to the class of organic compounds known as aminopyridines and derivatives. These are organic heterocyclic compounds containing an amino group attached to a pyridine ring. Based on a literature review very few articles have been published on N-{[(3-aminopyridin-2-yl)methylidene]amino}carbamimidothioic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-((3-aminopyridin-2-yl)methylene)hydrazinecarbothioamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0244625 (2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide)


  Mrv1652309102123462D          

 13 13  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  4  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  3 13  1  0  0  0  0
M  END
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3D MOL for HMDB0244625 (2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide)

HMDB0245824
     RDKit          3D
3-Aminopyridine-2-carboxaldehyde thiosemicarbazone
 22 22  0  0  0  0  0  0  0  0999 V2000
    3.3532   -0.5355   -0.7912 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9068    0.6441   -0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4404    2.0751   -0.7331 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092    0.5844    0.9100 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5791   -0.6544    1.3542 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880   -1.0464    1.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5028   -0.1877    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1437    1.0261   -0.1000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9543    1.8421   -0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2306    1.3790   -1.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6551    0.1415   -0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7910   -0.6470    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2272   -1.9205    0.5648 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3504   -0.6343   -1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7009   -1.3516   -0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7011    1.4890    1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0847   -2.0143    1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6328    2.8182   -1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9459    1.9756   -1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6570   -0.2216   -0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5326   -2.6159   -0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2405   -2.1459    1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12  7  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  6 17  1  0
  9 18  1  0
 10 19  1  0
 11 20  1  0
 13 21  1  0
 13 22  1  0
M  END
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3D SDF for HMDB0244625 (2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide)


  Mrv1652309102123462D          

 13 13  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  4  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  3 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244625

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=S)NN=CC1=C(N)C=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C7H9N5S/c8-5-2-1-3-10-6(5)4-11-12-7(9)13/h1-4H,8H2,(H3,9,12,13)

> <INCHI_KEY>
XMYKNCNAZKMVQN-UHFFFAOYSA-N

> <FORMULA>
C7H9N5S

> <MOLECULAR_WEIGHT>
195.24

> <EXACT_MASS>
195.057866484

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
19.78696649114103

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(3-aminopyridin-2-yl)methylidene]amino}thiourea

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
0.2932290839999999

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.506770977271337

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.666762920017455

> <JCHEM_PKA_STRONGEST_BASIC>
4.949181509680824

> <JCHEM_POLAR_SURFACE_AREA>
89.32

> <JCHEM_REFRACTIVITY>
56.390899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3-aminopyridin-2-yl)methylidene]aminothiourea

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0244625 (2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide)

HMDB0245824
     RDKit          3D
3-Aminopyridine-2-carboxaldehyde thiosemicarbazone
 22 22  0  0  0  0  0  0  0  0999 V2000
    3.3532   -0.5355   -0.7912 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9068    0.6441   -0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4404    2.0751   -0.7331 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092    0.5844    0.9100 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5791   -0.6544    1.3542 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880   -1.0464    1.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5028   -0.1877    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1437    1.0261   -0.1000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9543    1.8421   -0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2306    1.3790   -1.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6551    0.1415   -0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7910   -0.6470    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2272   -1.9205    0.5648 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3504   -0.6343   -1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7009   -1.3516   -0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7011    1.4890    1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0847   -2.0143    1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6328    2.8182   -1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9459    1.9756   -1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6570   -0.2216   -0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5326   -2.6159   -0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2405   -2.1459    1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12  7  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  6 17  1  0
  9 18  1  0
 10 19  1  0
 11 20  1  0
 13 21  1  0
 13 22  1  0
M  END
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PDB for HMDB0244625 (2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide)

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       2.667   4.620   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       2.667   6.160   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0       4.001   8.470   0.000  0.00  0.00           S+0
HETATM   12  N   UNK     0       5.335   6.160   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      -1.334   2.310   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    3                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0244625 (2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide)

COMPND    HMDB0245824
HETATM    1  N1  UNL     1       3.353  -0.535  -0.791  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.907   0.644  -0.175  1.00  0.00           C  
HETATM    3  S1  UNL     1       3.440   2.075  -0.733  1.00  0.00           S  
HETATM    4  N2  UNL     1       2.009   0.584   0.910  1.00  0.00           N  
HETATM    5  N3  UNL     1       1.579  -0.654   1.354  1.00  0.00           N  
HETATM    6  C2  UNL     1       0.388  -1.046   1.105  1.00  0.00           C  
HETATM    7  C3  UNL     1      -0.503  -0.188   0.358  1.00  0.00           C  
HETATM    8  N4  UNL     1      -0.144   1.026  -0.100  1.00  0.00           N  
HETATM    9  C4  UNL     1      -0.954   1.842  -0.797  1.00  0.00           C  
HETATM   10  C5  UNL     1      -2.231   1.379  -1.043  1.00  0.00           C  
HETATM   11  C6  UNL     1      -2.655   0.142  -0.597  1.00  0.00           C  
HETATM   12  C7  UNL     1      -1.791  -0.647   0.106  1.00  0.00           C  
HETATM   13  N5  UNL     1      -2.227  -1.920   0.565  1.00  0.00           N  
HETATM   14  H1  UNL     1       4.350  -0.634  -1.110  1.00  0.00           H  
HETATM   15  H2  UNL     1       2.701  -1.352  -0.950  1.00  0.00           H  
HETATM   16  H3  UNL     1       1.701   1.489   1.341  1.00  0.00           H  
HETATM   17  H4  UNL     1       0.085  -2.014   1.464  1.00  0.00           H  
HETATM   18  H5  UNL     1      -0.633   2.818  -1.153  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.946   1.976  -1.597  1.00  0.00           H  
HETATM   20  H7  UNL     1      -3.657  -0.222  -0.790  1.00  0.00           H  
HETATM   21  H8  UNL     1      -2.533  -2.616  -0.169  1.00  0.00           H  
HETATM   22  H9  UNL     1      -2.240  -2.146   1.584  1.00  0.00           H  
CONECT    1    2   14   15
CONECT    2    3    3    4
CONECT    4    5   16
CONECT    5    6    6
CONECT    6    7   17
CONECT    7    8    8   12
CONECT    8    9
CONECT    9   10   10   18
CONECT   10   11   19
CONECT   11   12   12   20
CONECT   12   13
CONECT   13   21   22
END
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SMILES for HMDB0244625 (2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide)

NC(=S)NN=CC1=C(N)C=CC=N1
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INCHI for HMDB0244625 (2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide)

InChI=1S/C7H9N5S/c8-5-2-1-3-10-6(5)4-11-12-7(9)13/h1-4H,8H2,(H3,9,12,13)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
N-{[(3-aminopyridin-2-yl)methylidene]amino}carbamimidothioateGenerator
Chemical FormulaC7H9N5S
Average Molecular Weight195.24
Monoisotopic Molecular Weight195.057866484
IUPAC Name{[(3-aminopyridin-2-yl)methylidene]amino}thiourea
Traditional Name[(3-aminopyridin-2-yl)methylidene]aminothiourea
CAS Registry NumberNot Available
SMILES
NC(=S)NN=CC1=C(N)C=CC=N1
InChI Identifier
InChI=1S/C7H9N5S/c8-5-2-1-3-10-6(5)4-11-12-7(9)13/h1-4H,8H2,(H3,9,12,13)
InChI KeyXMYKNCNAZKMVQN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aminopyridines and derivatives. These are organic heterocyclic compounds containing an amino group attached to a pyridine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassAminopyridines and derivatives
Direct ParentAminopyridines and derivatives
Alternative Parents
Substituents
  • Aminopyridine
  • Thiosemicarbazone
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organosulfur compound
  • Organonitrogen compound
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.74ALOGPS
logP0.29ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)11.67ChemAxon
pKa (Strongest Basic)4.95ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area89.32 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity56.39 m³·mol⁻¹ChemAxon
Polarizability19.79 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+134.64730932474
DeepCCS[M-H]-130.8230932474
DeepCCS[M-2H]-168.37730932474
DeepCCS[M+Na]+143.91630932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamideNC(=S)NN=CC1=C(N)C=CC=N11752.7Standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamideNC(=S)NN=CC1=C(N)C=CC=N12523.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,1TMS,isomer #1C[Si](C)(C)NC(=S)NN=CC1=NC=CC=C1N2294.2Semi standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,1TMS,isomer #1C[Si](C)(C)NC(=S)NN=CC1=NC=CC=C1N2131.5Standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,1TMS,isomer #1C[Si](C)(C)NC(=S)NN=CC1=NC=CC=C1N4075.6Standard polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,1TMS,isomer #2C[Si](C)(C)NC1=CC=CN=C1C=NNC(N)=S2302.0Semi standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,1TMS,isomer #2C[Si](C)(C)NC1=CC=CN=C1C=NNC(N)=S2201.6Standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,1TMS,isomer #2C[Si](C)(C)NC1=CC=CN=C1C=NNC(N)=S4010.9Standard polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,1TMS,isomer #3C[Si](C)(C)N(N=CC1=NC=CC=C1N)C(N)=S2235.3Semi standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,1TMS,isomer #3C[Si](C)(C)N(N=CC1=NC=CC=C1N)C(N)=S2128.0Standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,1TMS,isomer #3C[Si](C)(C)N(N=CC1=NC=CC=C1N)C(N)=S4106.5Standard polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,2TMS,isomer #1C[Si](C)(C)NC(=S)NN=CC1=NC=CC=C1N[Si](C)(C)C2390.2Semi standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,2TMS,isomer #1C[Si](C)(C)NC(=S)NN=CC1=NC=CC=C1N[Si](C)(C)C2175.0Standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,2TMS,isomer #1C[Si](C)(C)NC(=S)NN=CC1=NC=CC=C1N[Si](C)(C)C3841.1Standard polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,2TMS,isomer #2C[Si](C)(C)N(C(=S)NN=CC1=NC=CC=C1N)[Si](C)(C)C2267.1Semi standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,2TMS,isomer #2C[Si](C)(C)N(C(=S)NN=CC1=NC=CC=C1N)[Si](C)(C)C2228.9Standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,2TMS,isomer #2C[Si](C)(C)N(C(=S)NN=CC1=NC=CC=C1N)[Si](C)(C)C3904.3Standard polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,2TMS,isomer #3C[Si](C)(C)NC(=S)N(N=CC1=NC=CC=C1N)[Si](C)(C)C2260.4Semi standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,2TMS,isomer #3C[Si](C)(C)NC(=S)N(N=CC1=NC=CC=C1N)[Si](C)(C)C2176.6Standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,2TMS,isomer #3C[Si](C)(C)NC(=S)N(N=CC1=NC=CC=C1N)[Si](C)(C)C3896.5Standard polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,2TMS,isomer #4C[Si](C)(C)N(C1=CC=CN=C1C=NNC(N)=S)[Si](C)(C)C2266.2Semi standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,2TMS,isomer #4C[Si](C)(C)N(C1=CC=CN=C1C=NNC(N)=S)[Si](C)(C)C2268.6Standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,2TMS,isomer #4C[Si](C)(C)N(C1=CC=CN=C1C=NNC(N)=S)[Si](C)(C)C3840.5Standard polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,2TMS,isomer #5C[Si](C)(C)NC1=CC=CN=C1C=NN(C(N)=S)[Si](C)(C)C2331.7Semi standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,2TMS,isomer #5C[Si](C)(C)NC1=CC=CN=C1C=NN(C(N)=S)[Si](C)(C)C2239.9Standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,2TMS,isomer #5C[Si](C)(C)NC1=CC=CN=C1C=NN(C(N)=S)[Si](C)(C)C3798.2Standard polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,3TMS,isomer #1C[Si](C)(C)NC1=CC=CN=C1C=NNC(=S)N([Si](C)(C)C)[Si](C)(C)C2379.5Semi standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,3TMS,isomer #1C[Si](C)(C)NC1=CC=CN=C1C=NNC(=S)N([Si](C)(C)C)[Si](C)(C)C2261.9Standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,3TMS,isomer #1C[Si](C)(C)NC1=CC=CN=C1C=NNC(=S)N([Si](C)(C)C)[Si](C)(C)C3546.9Standard polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,3TMS,isomer #2C[Si](C)(C)NC(=S)N(N=CC1=NC=CC=C1N[Si](C)(C)C)[Si](C)(C)C2367.7Semi standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,3TMS,isomer #2C[Si](C)(C)NC(=S)N(N=CC1=NC=CC=C1N[Si](C)(C)C)[Si](C)(C)C2168.5Standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,3TMS,isomer #2C[Si](C)(C)NC(=S)N(N=CC1=NC=CC=C1N[Si](C)(C)C)[Si](C)(C)C3612.9Standard polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,3TMS,isomer #3C[Si](C)(C)NC(=S)NN=CC1=NC=CC=C1N([Si](C)(C)C)[Si](C)(C)C2354.1Semi standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,3TMS,isomer #3C[Si](C)(C)NC(=S)NN=CC1=NC=CC=C1N([Si](C)(C)C)[Si](C)(C)C2217.9Standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,3TMS,isomer #3C[Si](C)(C)NC(=S)NN=CC1=NC=CC=C1N([Si](C)(C)C)[Si](C)(C)C3594.8Standard polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,3TMS,isomer #4C[Si](C)(C)N(N=CC1=NC=CC=C1N)C(=S)N([Si](C)(C)C)[Si](C)(C)C2242.5Semi standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,3TMS,isomer #4C[Si](C)(C)N(N=CC1=NC=CC=C1N)C(=S)N([Si](C)(C)C)[Si](C)(C)C2270.7Standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,3TMS,isomer #4C[Si](C)(C)N(N=CC1=NC=CC=C1N)C(=S)N([Si](C)(C)C)[Si](C)(C)C3713.5Standard polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,3TMS,isomer #5C[Si](C)(C)N(N=CC1=NC=CC=C1N([Si](C)(C)C)[Si](C)(C)C)C(N)=S2253.3Semi standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,3TMS,isomer #5C[Si](C)(C)N(N=CC1=NC=CC=C1N([Si](C)(C)C)[Si](C)(C)C)C(N)=S2327.6Standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,3TMS,isomer #5C[Si](C)(C)N(N=CC1=NC=CC=C1N([Si](C)(C)C)[Si](C)(C)C)C(N)=S3617.4Standard polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,4TMS,isomer #1C[Si](C)(C)N(C(=S)NN=CC1=NC=CC=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2335.5Semi standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,4TMS,isomer #1C[Si](C)(C)N(C(=S)NN=CC1=NC=CC=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2350.1Standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,4TMS,isomer #1C[Si](C)(C)N(C(=S)NN=CC1=NC=CC=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3255.5Standard polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,4TMS,isomer #2C[Si](C)(C)NC1=CC=CN=C1C=NN(C(=S)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2373.9Semi standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,4TMS,isomer #2C[Si](C)(C)NC1=CC=CN=C1C=NN(C(=S)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2254.8Standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,4TMS,isomer #2C[Si](C)(C)NC1=CC=CN=C1C=NN(C(=S)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3306.6Standard polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,4TMS,isomer #3C[Si](C)(C)NC(=S)N(N=CC1=NC=CC=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2296.3Semi standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,4TMS,isomer #3C[Si](C)(C)NC(=S)N(N=CC1=NC=CC=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2252.5Standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,4TMS,isomer #3C[Si](C)(C)NC(=S)N(N=CC1=NC=CC=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3287.0Standard polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,5TMS,isomer #1C[Si](C)(C)N(N=CC1=NC=CC=C1N([Si](C)(C)C)[Si](C)(C)C)C(=S)N([Si](C)(C)C)[Si](C)(C)C2352.8Semi standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,5TMS,isomer #1C[Si](C)(C)N(N=CC1=NC=CC=C1N([Si](C)(C)C)[Si](C)(C)C)C(=S)N([Si](C)(C)C)[Si](C)(C)C2342.0Standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,5TMS,isomer #1C[Si](C)(C)N(N=CC1=NC=CC=C1N([Si](C)(C)C)[Si](C)(C)C)C(=S)N([Si](C)(C)C)[Si](C)(C)C2960.8Standard polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=S)NN=CC1=NC=CC=C1N2490.4Semi standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=S)NN=CC1=NC=CC=C1N2313.2Standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=S)NN=CC1=NC=CC=C1N4128.9Standard polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=CN=C1C=NNC(N)=S2454.4Semi standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=CN=C1C=NNC(N)=S2406.7Standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=CN=C1C=NNC(N)=S4117.7Standard polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(N=CC1=NC=CC=C1N)C(N)=S2452.2Semi standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(N=CC1=NC=CC=C1N)C(N)=S2312.1Standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(N=CC1=NC=CC=C1N)C(N)=S4132.2Standard polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=S)NN=CC1=NC=CC=C1N[Si](C)(C)C(C)(C)C2746.4Semi standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=S)NN=CC1=NC=CC=C1N[Si](C)(C)C(C)(C)C2583.0Standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=S)NN=CC1=NC=CC=C1N[Si](C)(C)C(C)(C)C3916.7Standard polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(=S)NN=CC1=NC=CC=C1N)[Si](C)(C)C(C)(C)C2634.7Semi standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(=S)NN=CC1=NC=CC=C1N)[Si](C)(C)C(C)(C)C2688.6Standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(=S)NN=CC1=NC=CC=C1N)[Si](C)(C)C(C)(C)C3909.5Standard polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=S)N(N=CC1=NC=CC=C1N)[Si](C)(C)C(C)(C)C2658.7Semi standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=S)N(N=CC1=NC=CC=C1N)[Si](C)(C)C(C)(C)C2608.7Standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=S)N(N=CC1=NC=CC=C1N)[Si](C)(C)C(C)(C)C3905.6Standard polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C1=CC=CN=C1C=NNC(N)=S)[Si](C)(C)C(C)(C)C2579.3Semi standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C1=CC=CN=C1C=NNC(N)=S)[Si](C)(C)C(C)(C)C2656.8Standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C1=CC=CN=C1C=NNC(N)=S)[Si](C)(C)C(C)(C)C3882.8Standard polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC1=CC=CN=C1C=NN(C(N)=S)[Si](C)(C)C(C)(C)C2701.0Semi standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC1=CC=CN=C1C=NN(C(N)=S)[Si](C)(C)C(C)(C)C2647.9Standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC1=CC=CN=C1C=NN(C(N)=S)[Si](C)(C)C(C)(C)C3877.4Standard polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=CN=C1C=NNC(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2903.6Semi standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=CN=C1C=NNC(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2926.9Standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=CN=C1C=NNC(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3693.2Standard polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=S)N(N=CC1=NC=CC=C1N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2910.0Semi standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=S)N(N=CC1=NC=CC=C1N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2779.6Standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=S)N(N=CC1=NC=CC=C1N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3710.7Standard polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=S)NN=CC1=NC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2853.1Semi standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=S)NN=CC1=NC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2820.9Standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=S)NN=CC1=NC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3718.0Standard polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(N=CC1=NC=CC=C1N)C(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2865.3Semi standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(N=CC1=NC=CC=C1N)C(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2876.1Standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(N=CC1=NC=CC=C1N)C(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3715.7Standard polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(N=CC1=NC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N)=S2796.5Semi standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(N=CC1=NC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N)=S2902.3Standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(N=CC1=NC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N)=S3722.2Standard polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=S)NN=CC1=NC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3016.7Semi standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=S)NN=CC1=NC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3135.9Standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=S)NN=CC1=NC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3432.4Standard polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=CN=C1C=NN(C(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3133.3Semi standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=CN=C1C=NN(C(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3013.1Standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=CN=C1C=NN(C(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3466.6Standard polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=S)N(N=CC1=NC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3019.6Semi standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=S)N(N=CC1=NC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2990.3Standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=S)N(N=CC1=NC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3456.6Standard polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(N=CC1=NC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3288.2Semi standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(N=CC1=NC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3222.3Standard non polar33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(N=CC1=NC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3250.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-7900000000-791f57be9835f80b71312021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide 10V, Positive-QTOFsplash10-006t-0900000000-b2a985de44d9293d34312021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide 20V, Positive-QTOFsplash10-00di-0900000000-d147495cf33e320fa4992021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide 40V, Positive-QTOFsplash10-05fr-6900000000-e6e14c220b0d07a4ea5d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide 10V, Negative-QTOFsplash10-0a4l-9700000000-c5c0b31e7409a9dda07b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide 20V, Negative-QTOFsplash10-0a4i-9000000000-2e4319de0473b5957c722021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide 40V, Negative-QTOFsplash10-0aor-9100000000-be87040f096dd9e29c9b2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID2276241
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3006315
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]