Record Information
Version1.0
Creation Date2016-05-22 04:45:20 UTC
Update Date2026-03-27 01:55:20 UTC
Accession NumberCHEM017930
Identification
Common NameN-Methylhydrazinecarbothioamide
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
N-Amino-n'-methylcarbamimidothioateGenerator
Chemical FormulaC2H7N3S
Average Molecular Mass105.160 g/mol
Monoisotopic Mass105.036 g/mol
CAS Registry Number6610-29-3
IUPAC NameN-amino-N'-methylcarbamimidothioic acid
Traditional NameN-amino-N'-methylcarbamimidothioic acid
SMILESCN=C(S)NN
InChI IdentifierInChI=1S/C2H7N3S/c1-4-2(6)5-3/h3H2,1H3,(H2,4,5,6)
InChI KeyPTVZQOAHCSKAAS-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as thiosemicarbazides. Thiosemicarbazides are compounds containing a derivative of thiosemicarbazide with the general structure R1N(R2)N(R3)C(=S)N(R4)R5 (R1-R5=H, alkyl, aryl) where the ketone group has carbonyl group has been replaced with a thiocarbonyl group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassHydrazines and derivatives
Direct ParentThiosemicarbazides
Alternative Parents
Substituents
  • Thiosemicarbazide
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility6.78 g/LALOGPS
logP-0.16ALOGPS
logP0.66ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)1.07ChemAxon
pKa (Strongest Basic)14.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area50.41 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity39.79 m³·mol⁻¹ChemAxon
Polarizability10.51 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-4900000000-a2314ed9209dfebd4326Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00fr-9100000000-ad0782f4af5bc01f78b9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00c0-9000000000-c9b8e1339ca80062e84fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0fi0-9200000000-f01255199da27857e847Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00b9-9000000000-465d6ac0426f6eaf8375Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fr-9000000000-0af37b5d53dc0a8cddcbSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID23099
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available