Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:46:21 UTC

Update Date

2021-09-26 22:52:29 UTC

HMDB ID

HMDB0244625

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide

Description

2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide, also known as N-{[(3-aminopyridin-2-yl)methylidene]amino}carbamimidothioate, 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 2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide. 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

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

  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

$$$$

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

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-{[(3-aminopyridin-2-yl)methylidene]amino}carbamimidothioate	HMDB

Chemical Formula

C₇H₉N₅S

Average Molecular Weight

195.24

Monoisotopic Molecular Weight

195.057866484

IUPAC Name

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

Traditional Name

[(3-aminopyridin-2-yl)methylidene]aminothiourea

CAS Registry Number

Not 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 Key

XMYKNCNAZKMVQN-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Aminopyridines and derivatives

Direct Parent

Aminopyridines 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 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 (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	0.74	ALOGPS
logP	0.29	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	11.67	ChemAxon
pKa (Strongest Basic)	4.95	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	89.32 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	56.39 m³·mol⁻¹	ChemAxon
Polarizability	19.79 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]+	134.647	30932474
DeepCCS	[M-H]-	130.82	30932474
DeepCCS	[M-2H]-	168.377	30932474
DeepCCS	[M+Na]+	143.916	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide	NC(=S)NN=CC1=C(N)C=CC=N1	1752.7	Standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide	NC(=S)NN=CC1=C(N)C=CC=N1	2523.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,1TMS,isomer #1	C[Si](C)(C)NC(=S)NN=CC1=NC=CC=C1N	2294.2	Semi standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,1TMS,isomer #1	C[Si](C)(C)NC(=S)NN=CC1=NC=CC=C1N	2131.5	Standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,1TMS,isomer #1	C[Si](C)(C)NC(=S)NN=CC1=NC=CC=C1N	4075.6	Standard polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,1TMS,isomer #2	C[Si](C)(C)NC1=CC=CN=C1C=NNC(N)=S	2302.0	Semi standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,1TMS,isomer #2	C[Si](C)(C)NC1=CC=CN=C1C=NNC(N)=S	2201.6	Standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,1TMS,isomer #2	C[Si](C)(C)NC1=CC=CN=C1C=NNC(N)=S	4010.9	Standard polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,1TMS,isomer #3	C[Si](C)(C)N(N=CC1=NC=CC=C1N)C(N)=S	2235.3	Semi standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,1TMS,isomer #3	C[Si](C)(C)N(N=CC1=NC=CC=C1N)C(N)=S	2128.0	Standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,1TMS,isomer #3	C[Si](C)(C)N(N=CC1=NC=CC=C1N)C(N)=S	4106.5	Standard polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,2TMS,isomer #1	C[Si](C)(C)NC(=S)NN=CC1=NC=CC=C1N[Si](C)(C)C	2390.2	Semi standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,2TMS,isomer #1	C[Si](C)(C)NC(=S)NN=CC1=NC=CC=C1N[Si](C)(C)C	2175.0	Standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,2TMS,isomer #1	C[Si](C)(C)NC(=S)NN=CC1=NC=CC=C1N[Si](C)(C)C	3841.1	Standard polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,2TMS,isomer #2	C[Si](C)(C)N(C(=S)NN=CC1=NC=CC=C1N)[Si](C)(C)C	2267.1	Semi standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,2TMS,isomer #2	C[Si](C)(C)N(C(=S)NN=CC1=NC=CC=C1N)[Si](C)(C)C	2228.9	Standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,2TMS,isomer #2	C[Si](C)(C)N(C(=S)NN=CC1=NC=CC=C1N)[Si](C)(C)C	3904.3	Standard polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,2TMS,isomer #3	C[Si](C)(C)NC(=S)N(N=CC1=NC=CC=C1N)[Si](C)(C)C	2260.4	Semi standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,2TMS,isomer #3	C[Si](C)(C)NC(=S)N(N=CC1=NC=CC=C1N)[Si](C)(C)C	2176.6	Standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,2TMS,isomer #3	C[Si](C)(C)NC(=S)N(N=CC1=NC=CC=C1N)[Si](C)(C)C	3896.5	Standard polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,2TMS,isomer #4	C[Si](C)(C)N(C1=CC=CN=C1C=NNC(N)=S)[Si](C)(C)C	2266.2	Semi standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,2TMS,isomer #4	C[Si](C)(C)N(C1=CC=CN=C1C=NNC(N)=S)[Si](C)(C)C	2268.6	Standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,2TMS,isomer #4	C[Si](C)(C)N(C1=CC=CN=C1C=NNC(N)=S)[Si](C)(C)C	3840.5	Standard polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,2TMS,isomer #5	C[Si](C)(C)NC1=CC=CN=C1C=NN(C(N)=S)[Si](C)(C)C	2331.7	Semi standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,2TMS,isomer #5	C[Si](C)(C)NC1=CC=CN=C1C=NN(C(N)=S)[Si](C)(C)C	2239.9	Standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,2TMS,isomer #5	C[Si](C)(C)NC1=CC=CN=C1C=NN(C(N)=S)[Si](C)(C)C	3798.2	Standard polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,3TMS,isomer #1	C[Si](C)(C)NC1=CC=CN=C1C=NNC(=S)N([Si](C)(C)C)[Si](C)(C)C	2379.5	Semi standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,3TMS,isomer #1	C[Si](C)(C)NC1=CC=CN=C1C=NNC(=S)N([Si](C)(C)C)[Si](C)(C)C	2261.9	Standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,3TMS,isomer #1	C[Si](C)(C)NC1=CC=CN=C1C=NNC(=S)N([Si](C)(C)C)[Si](C)(C)C	3546.9	Standard polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,3TMS,isomer #2	C[Si](C)(C)NC(=S)N(N=CC1=NC=CC=C1N[Si](C)(C)C)[Si](C)(C)C	2367.7	Semi standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,3TMS,isomer #2	C[Si](C)(C)NC(=S)N(N=CC1=NC=CC=C1N[Si](C)(C)C)[Si](C)(C)C	2168.5	Standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,3TMS,isomer #2	C[Si](C)(C)NC(=S)N(N=CC1=NC=CC=C1N[Si](C)(C)C)[Si](C)(C)C	3612.9	Standard polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,3TMS,isomer #3	C[Si](C)(C)NC(=S)NN=CC1=NC=CC=C1N([Si](C)(C)C)[Si](C)(C)C	2354.1	Semi standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,3TMS,isomer #3	C[Si](C)(C)NC(=S)NN=CC1=NC=CC=C1N([Si](C)(C)C)[Si](C)(C)C	2217.9	Standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,3TMS,isomer #3	C[Si](C)(C)NC(=S)NN=CC1=NC=CC=C1N([Si](C)(C)C)[Si](C)(C)C	3594.8	Standard polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,3TMS,isomer #4	C[Si](C)(C)N(N=CC1=NC=CC=C1N)C(=S)N([Si](C)(C)C)[Si](C)(C)C	2242.5	Semi standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,3TMS,isomer #4	C[Si](C)(C)N(N=CC1=NC=CC=C1N)C(=S)N([Si](C)(C)C)[Si](C)(C)C	2270.7	Standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,3TMS,isomer #4	C[Si](C)(C)N(N=CC1=NC=CC=C1N)C(=S)N([Si](C)(C)C)[Si](C)(C)C	3713.5	Standard polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,3TMS,isomer #5	C[Si](C)(C)N(N=CC1=NC=CC=C1N([Si](C)(C)C)[Si](C)(C)C)C(N)=S	2253.3	Semi standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,3TMS,isomer #5	C[Si](C)(C)N(N=CC1=NC=CC=C1N([Si](C)(C)C)[Si](C)(C)C)C(N)=S	2327.6	Standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,3TMS,isomer #5	C[Si](C)(C)N(N=CC1=NC=CC=C1N([Si](C)(C)C)[Si](C)(C)C)C(N)=S	3617.4	Standard polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,4TMS,isomer #1	C[Si](C)(C)N(C(=S)NN=CC1=NC=CC=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2335.5	Semi standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,4TMS,isomer #1	C[Si](C)(C)N(C(=S)NN=CC1=NC=CC=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2350.1	Standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,4TMS,isomer #1	C[Si](C)(C)N(C(=S)NN=CC1=NC=CC=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3255.5	Standard polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,4TMS,isomer #2	C[Si](C)(C)NC1=CC=CN=C1C=NN(C(=S)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2373.9	Semi standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,4TMS,isomer #2	C[Si](C)(C)NC1=CC=CN=C1C=NN(C(=S)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2254.8	Standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,4TMS,isomer #2	C[Si](C)(C)NC1=CC=CN=C1C=NN(C(=S)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3306.6	Standard polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,4TMS,isomer #3	C[Si](C)(C)NC(=S)N(N=CC1=NC=CC=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2296.3	Semi standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,4TMS,isomer #3	C[Si](C)(C)NC(=S)N(N=CC1=NC=CC=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2252.5	Standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,4TMS,isomer #3	C[Si](C)(C)NC(=S)N(N=CC1=NC=CC=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3287.0	Standard polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,5TMS,isomer #1	C[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)C	2352.8	Semi standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,5TMS,isomer #1	C[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)C	2342.0	Standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,5TMS,isomer #1	C[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)C	2960.8	Standard polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=S)NN=CC1=NC=CC=C1N	2490.4	Semi standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=S)NN=CC1=NC=CC=C1N	2313.2	Standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=S)NN=CC1=NC=CC=C1N	4128.9	Standard polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=CN=C1C=NNC(N)=S	2454.4	Semi standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=CN=C1C=NNC(N)=S	2406.7	Standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=CN=C1C=NNC(N)=S	4117.7	Standard polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(N=CC1=NC=CC=C1N)C(N)=S	2452.2	Semi standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(N=CC1=NC=CC=C1N)C(N)=S	2312.1	Standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(N=CC1=NC=CC=C1N)C(N)=S	4132.2	Standard polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=S)NN=CC1=NC=CC=C1N[Si](C)(C)C(C)(C)C	2746.4	Semi standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=S)NN=CC1=NC=CC=C1N[Si](C)(C)C(C)(C)C	2583.0	Standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=S)NN=CC1=NC=CC=C1N[Si](C)(C)C(C)(C)C	3916.7	Standard polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=S)NN=CC1=NC=CC=C1N)[Si](C)(C)C(C)(C)C	2634.7	Semi standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=S)NN=CC1=NC=CC=C1N)[Si](C)(C)C(C)(C)C	2688.6	Standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=S)NN=CC1=NC=CC=C1N)[Si](C)(C)C(C)(C)C	3909.5	Standard polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=S)N(N=CC1=NC=CC=C1N)[Si](C)(C)C(C)(C)C	2658.7	Semi standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=S)N(N=CC1=NC=CC=C1N)[Si](C)(C)C(C)(C)C	2608.7	Standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=S)N(N=CC1=NC=CC=C1N)[Si](C)(C)C(C)(C)C	3905.6	Standard polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C1=CC=CN=C1C=NNC(N)=S)[Si](C)(C)C(C)(C)C	2579.3	Semi standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C1=CC=CN=C1C=NNC(N)=S)[Si](C)(C)C(C)(C)C	2656.8	Standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C1=CC=CN=C1C=NNC(N)=S)[Si](C)(C)C(C)(C)C	3882.8	Standard polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC=CN=C1C=NN(C(N)=S)[Si](C)(C)C(C)(C)C	2701.0	Semi standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC=CN=C1C=NN(C(N)=S)[Si](C)(C)C(C)(C)C	2647.9	Standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC=CN=C1C=NN(C(N)=S)[Si](C)(C)C(C)(C)C	3877.4	Standard polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,3TBDMS,isomer #1	CC(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)C	2903.6	Semi standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,3TBDMS,isomer #1	CC(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)C	2926.9	Standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,3TBDMS,isomer #1	CC(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)C	3693.2	Standard polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,3TBDMS,isomer #2	CC(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	2910.0	Semi standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,3TBDMS,isomer #2	CC(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	2779.6	Standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,3TBDMS,isomer #2	CC(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	3710.7	Standard polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,3TBDMS,isomer #3	CC(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)C	2853.1	Semi standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,3TBDMS,isomer #3	CC(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)C	2820.9	Standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,3TBDMS,isomer #3	CC(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)C	3718.0	Standard polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,3TBDMS,isomer #4	CC(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)C	2865.3	Semi standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,3TBDMS,isomer #4	CC(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)C	2876.1	Standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,3TBDMS,isomer #4	CC(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)C	3715.7	Standard polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,3TBDMS,isomer #5	CC(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)=S	2796.5	Semi standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,3TBDMS,isomer #5	CC(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)=S	2902.3	Standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,3TBDMS,isomer #5	CC(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)=S	3722.2	Standard polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,4TBDMS,isomer #1	CC(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)C	3016.7	Semi standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,4TBDMS,isomer #1	CC(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)C	3135.9	Standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,4TBDMS,isomer #1	CC(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)C	3432.4	Standard polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,4TBDMS,isomer #2	CC(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)C	3133.3	Semi standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,4TBDMS,isomer #2	CC(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)C	3013.1	Standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,4TBDMS,isomer #2	CC(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)C	3466.6	Standard polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,4TBDMS,isomer #3	CC(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)C	3019.6	Semi standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,4TBDMS,isomer #3	CC(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)C	2990.3	Standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,4TBDMS,isomer #3	CC(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)C	3456.6	Standard polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,5TBDMS,isomer #1	CC(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)C	3288.2	Semi standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,5TBDMS,isomer #1	CC(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)C	3222.3	Standard non polar	33892256
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,5TBDMS,isomer #1	CC(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)C	3250.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-7900000000-791f57be9835f80b7131	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide 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 - 2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide 10V, Positive-QTOF	splash10-006t-0900000000-b2a985de44d9293d3431	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide 20V, Positive-QTOF	splash10-00di-0900000000-d147495cf33e320fa499	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide 40V, Positive-QTOF	splash10-05fr-6900000000-e6e14c220b0d07a4ea5d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide 10V, Negative-QTOF	splash10-0a4l-9700000000-c5c0b31e7409a9dda07b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide 20V, Negative-QTOF	splash10-0a4i-9000000000-2e4319de0473b5957c72	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide 40V, Negative-QTOF	splash10-0aor-9100000000-be87040f096dd9e29c9b	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2276241

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

126752

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

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

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

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

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

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

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

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

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

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

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

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra