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Showing metabocard for Thioformamide (HMDB0259012)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:54:44 UTC
Update Date2021-09-26 23:16:17 UTC
HMDB IDHMDB0259012
Secondary Accession NumbersNone
Metabolite Identification
Common NameThioformamide
Descriptionmethanimidothioic acid belongs to the class of organic compounds known as thiocarboxylic acid amides. These are organic compounds containing an amide of thiocarboxylic acid, with the general structure R1C(=S)N(R2)R3 (R1-R3=H, alkyl, aryl). Based on a literature review a significant number of articles have been published on methanimidothioic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Thioformamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Thioformamide 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 HMDB0259012 (Thioformamide)


  Mrv1533004241521092D          

  3  2  0  0  0  0            999 V2000
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
M  END
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3D MOL for HMDB0259012 (Thioformamide)

HMDB0259012
     RDKit          3D
Thioformamide
  6  5  0  0  0  0  0  0  0  0999 V2000
   -0.7632   -0.0966    0.0100 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6240    0.2252   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7688   -0.9117    0.2466 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4845    0.6007    0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0722   -1.0578   -0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271    1.2403   -0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
M  END
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3D SDF for HMDB0259012 (Thioformamide)


  Mrv1533004241521092D          

  3  2  0  0  0  0            999 V2000
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259012

> <DATABASE_NAME>
hmdb

> <SMILES>
NC=S

> <INCHI_IDENTIFIER>
InChI=1S/CH3NS/c2-1-3/h1H,(H2,2,3)

> <INCHI_KEY>
CYEBJEDOHLIWNP-UHFFFAOYSA-N

> <FORMULA>
CH3NS

> <MOLECULAR_WEIGHT>
61.1

> <EXACT_MASS>
60.998620275

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
5.856049648548549

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methanethioamide

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
0.3284695123333333

> <ALOGPS_LOGS>
-0.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.58239345123

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
17.9348

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thioformamide

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0259012 (Thioformamide)

HMDB0259012
     RDKit          3D
Thioformamide
  6  5  0  0  0  0  0  0  0  0999 V2000
   -0.7632   -0.0966    0.0100 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6240    0.2252   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7688   -0.9117    0.2466 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4845    0.6007    0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0722   -1.0578   -0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271    1.2403   -0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
M  END
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PDB for HMDB0259012 (Thioformamide)

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       2.310  -1.334   0.000  0.00  0.00           S+0
HETATM    3  N   UNK     0       4.977  -1.334   0.000  0.00  0.00           N+0
CONECT    1    2    3                                                       
CONECT    2    1                                                            
CONECT    3    1                                                            
MASTER        0    0    0    0    0    0    0    0    3    0    4    0
END
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3D PDB for HMDB0259012 (Thioformamide)

COMPND    HMDB0259012
HETATM    1  N1  UNL     1      -0.763  -0.097   0.010  1.00  0.00           N  
HETATM    2  C1  UNL     1       0.624   0.225  -0.038  1.00  0.00           C  
HETATM    3  S1  UNL     1       1.769  -0.912   0.247  1.00  0.00           S  
HETATM    4  H1  UNL     1      -1.484   0.601   0.327  1.00  0.00           H  
HETATM    5  H2  UNL     1      -1.072  -1.058  -0.281  1.00  0.00           H  
HETATM    6  H3  UNL     1       0.927   1.240  -0.266  1.00  0.00           H  
CONECT    1    2    4    5
CONECT    2    3    3    6
END
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SMILES for HMDB0259012 (Thioformamide)

NC=S
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INCHI for HMDB0259012 (Thioformamide)

InChI=1S/CH3NS/c2-1-3/h1H,(H2,2,3)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
MethanimidothioateGenerator
Chemical FormulaCH3NS
Average Molecular Weight61.1
Monoisotopic Molecular Weight60.998620275
IUPAC Namemethanethioamide
Traditional Namethioformamide
CAS Registry NumberNot Available
SMILES
NC=S
InChI Identifier
InChI=1S/CH3NS/c2-1-3/h1H,(H2,2,3)
InChI KeyCYEBJEDOHLIWNP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiocarboxylic acid amides. These are organic compounds containing an amide of thiocarboxylic acid, with the general structure R1C(=S)N(R2)R3 (R1-R3=H, alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassThiocarboxylic acids and derivatives
Sub ClassThiocarboxylic acid amides
Direct ParentThiocarboxylic acid amides
Alternative Parents
Substituents
  • Thiocarboxylic acid amide
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
logP-0.08ALOGPS
logP0.33ChemAxon
logS-0.57ALOGPS
pKa (Strongest Acidic)13.58ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity17.93 m³·mol⁻¹ChemAxon
Polarizability5.86 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+114.16630932474
DeepCCS[M-H]-112.37130932474
DeepCCS[M-2H]-147.64230932474
DeepCCS[M+Na]+121.00430932474
AllCCS[M+H]+127.132859911
AllCCS[M+H-H2O]+122.732859911
AllCCS[M+NH4]+131.332859911
AllCCS[M+Na]+132.532859911
AllCCS[M-H]-172.932859911
AllCCS[M+Na-2H]-181.432859911
AllCCS[M+HCOO]-190.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ThioformamideNC=S1395.2Standard polar33892256
ThioformamideNC=S613.3Standard non polar33892256
ThioformamideNC=S926.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Thioformamide,1TMS,isomer #1C[Si](C)(C)NC=S958.9Semi standard non polar33892256
Thioformamide,1TMS,isomer #1C[Si](C)(C)NC=S905.2Standard non polar33892256
Thioformamide,1TMS,isomer #1C[Si](C)(C)NC=S1445.7Standard polar33892256
Thioformamide,2TMS,isomer #1C[Si](C)(C)N(C=S)[Si](C)(C)C1106.8Semi standard non polar33892256
Thioformamide,2TMS,isomer #1C[Si](C)(C)N(C=S)[Si](C)(C)C1151.0Standard non polar33892256
Thioformamide,2TMS,isomer #1C[Si](C)(C)N(C=S)[Si](C)(C)C1232.0Standard polar33892256
Thioformamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC=S1192.5Semi standard non polar33892256
Thioformamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC=S1137.0Standard non polar33892256
Thioformamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC=S1668.6Standard polar33892256
Thioformamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C=S)[Si](C)(C)C(C)(C)C1542.8Semi standard non polar33892256
Thioformamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C=S)[Si](C)(C)C(C)(C)C1546.7Standard non polar33892256
Thioformamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C=S)[Si](C)(C)C(C)(C)C1463.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Thioformamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-08fr-9000000000-6e0b94c18a840d278d702021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thioformamide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart 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 ID2275727
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ]