Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:36:14 UTC
Update Date2023-02-21 17:26:54 UTC
HMDB IDHMDB0039221
Secondary Accession Numbers
  • HMDB39221
Metabolite Identification
Common NameMethylcarbamodithioic acid
DescriptionMethylcarbamodithioic acid K salt, also known as methyldithiocarbamate or dithiokohlensaeure-methylamid, belongs to the class of organic compounds known as organosulfur compounds. These are organic compounds containing a carbon-sulfur bond. Based on a literature review a significant number of articles have been published on Methylcarbamodithioic acid K salt.
Structure
Data?1677000414
Synonyms
ValueSource
Dithiokohlensaeure-methylamidChEBI
MethanChEBI
Methyl-dithiocarbamic acidChEBI
Methyl-dithiocarbamidsaeureChEBI
MethyldithiocarbamateChEBI
Methyldithiocarbaminic acidChEBI
N-Methyldithiocarbamic acidChEBI
Methyl-dithiocarbamateGenerator
Methyldithiocarbamic acidGenerator
MethyldithiocarbaminateGenerator
N-MethyldithiocarbamateGenerator
Monopotassium methylcarbamodithioateHMDB
Monopotassium methyldithiocarbamateHMDB
Potassium methyldithiocarbamateHMDB
Potassium N-methyldithiocarbamateHMDB
N-Methyl-1-sulfanylmethanimidothioateGenerator
N-Methyl-1-sulphanylmethanimidothioateGenerator
N-Methyl-1-sulphanylmethanimidothioic acidGenerator
Chemical FormulaC2H5NS2
Average Molecular Weight107.198
Monoisotopic Molecular Weight106.986340545
IUPAC Namemethyl[sulfanyl(carbonothioyl)]amine
Traditional Namemethyl[sulfanyl(carbonothioyl)]amine
CAS Registry Number137-41-7
SMILES
CNC(S)=S
InChI Identifier
InChI=1S/C2H5NS2/c1-3-2(4)5/h1H3,(H2,3,4,5)
InChI KeyHYVVJDQGXFXBRZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organosulfur compounds. These are organic compounds containing a carbon-sulfur bond.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassNot Available
Sub ClassNot Available
Direct ParentOrganosulfur compounds
Alternative Parents
Substituents
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility440400 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.42 g/LALOGPS
logP1.13ALOGPS
logP1.07ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)2.05ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity30.62 m³·mol⁻¹ChemAxon
Polarizability10.66 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
DarkChem[M+H]+119.39931661259
DarkChem[M-H]-113.42631661259
DeepCCS[M+H]+124.57730932474
DeepCCS[M-H]-122.68130932474
DeepCCS[M-2H]-158.12130932474
DeepCCS[M+Na]+132.25730932474
AllCCS[M+H]+126.632859911
AllCCS[M+H-H2O]+122.532859911
AllCCS[M+NH4]+130.432859911
AllCCS[M+Na]+131.632859911
AllCCS[M-H]-138.532859911
AllCCS[M+Na-2H]-144.332859911
AllCCS[M+HCOO]-150.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methylcarbamodithioic acid K saltCNC(S)=S2044.1Standard polar33892256
Methylcarbamodithioic acid K saltCNC(S)=S1097.7Standard non polar33892256
Methylcarbamodithioic acid K saltCNC(S)=S1360.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Methylcarbamodithioic acid K salt,1TMS,isomer #1CNC(=S)S[Si](C)(C)C1281.7Semi standard non polar33892256
Methylcarbamodithioic acid K salt,1TMS,isomer #1CNC(=S)S[Si](C)(C)C1153.0Standard non polar33892256
Methylcarbamodithioic acid K salt,1TMS,isomer #2CN(C(=S)S)[Si](C)(C)C1348.4Semi standard non polar33892256
Methylcarbamodithioic acid K salt,1TMS,isomer #2CN(C(=S)S)[Si](C)(C)C1237.5Standard non polar33892256
Methylcarbamodithioic acid K salt,2TMS,isomer #1CN(C(=S)S[Si](C)(C)C)[Si](C)(C)C1405.9Semi standard non polar33892256
Methylcarbamodithioic acid K salt,2TMS,isomer #1CN(C(=S)S[Si](C)(C)C)[Si](C)(C)C1323.0Standard non polar33892256
Methylcarbamodithioic acid K salt,1TBDMS,isomer #1CNC(=S)S[Si](C)(C)C(C)(C)C1529.6Semi standard non polar33892256
Methylcarbamodithioic acid K salt,1TBDMS,isomer #1CNC(=S)S[Si](C)(C)C(C)(C)C1433.0Standard non polar33892256
Methylcarbamodithioic acid K salt,1TBDMS,isomer #2CN(C(=S)S)[Si](C)(C)C(C)(C)C1533.2Semi standard non polar33892256
Methylcarbamodithioic acid K salt,1TBDMS,isomer #2CN(C(=S)S)[Si](C)(C)C(C)(C)C1463.2Standard non polar33892256
Methylcarbamodithioic acid K salt,2TBDMS,isomer #1CN(C(=S)S[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1867.0Semi standard non polar33892256
Methylcarbamodithioic acid K salt,2TBDMS,isomer #1CN(C(=S)S[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1791.9Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Methylcarbamodithioic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-05fr-9300000000-0e601ff46cd248232a552017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methylcarbamodithioic acid 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 - Methylcarbamodithioic acid 10V, Positive-QTOFsplash10-0a4i-5900000000-924da4060bb5107fd5b32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylcarbamodithioic acid 20V, Positive-QTOFsplash10-05fr-9600000000-3d0f0489fff1f05453732017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylcarbamodithioic acid 40V, Positive-QTOFsplash10-004i-9000000000-4c9ad134471ed814432a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylcarbamodithioic acid 10V, Negative-QTOFsplash10-0ab9-9800000000-05b807686524fa9b7c942017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylcarbamodithioic acid 20V, Negative-QTOFsplash10-05fr-9200000000-e99095f003f8d67c56082017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylcarbamodithioic acid 40V, Negative-QTOFsplash10-00di-9000000000-86baac1ea0df696734f42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylcarbamodithioic acid 10V, Positive-QTOFsplash10-00di-9000000000-df2fb47319062974eb552021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylcarbamodithioic acid 20V, Positive-QTOFsplash10-00di-9000000000-d0a766d55fea851c8af52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylcarbamodithioic acid 40V, Positive-QTOFsplash10-00b9-9000000000-f93f59cddabe201a40d12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylcarbamodithioic acid 10V, Negative-QTOFsplash10-00di-9000000000-b5edf8889f68e25b4f1b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylcarbamodithioic acid 20V, Negative-QTOFsplash10-00di-9000000000-b5edf8889f68e25b4f1b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylcarbamodithioic acid 40V, Negative-QTOFsplash10-001i-9000000000-13e2ad9963ce77c56c602021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB018753
KNApSAcK IDNot Available
Chemspider ID2273120
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3001858
PDB IDNot Available
ChEBI ID141319
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1077161
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .