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Record Information
Version1.0
Creation Date2016-05-19 01:31:20 UTC
Update Date2016-11-09 01:09:15 UTC
Accession NumberCHEM003982
Identification
Common NameThioacetamide
ClassSmall Molecule
DescriptionA thiocarboxamide consiting of acetamide having the oxygen replaced by sulfur.
Contaminant Sources
  • Clean Air Act Chemicals
  • HPV EPA Chemicals
  • IARC Carcinogens Group 2B
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
Acetic acid thioamideChEBI
AcetothioamideChEBI
MethylthioamideChEBI
TAAChEBI
ThiacetamideChEBI
Thioacetimidic acidChEBI
ThioactamideChEBI
Acetate thioamideGenerator
ThioacetimidateGenerator
ThioacetamideMeSH
ThioacetamidMeSH
ThiacetamidMeSH
Chemical FormulaC2H5NS
Average Molecular Mass75.130 g/mol
Monoisotopic Mass75.014 g/mol
CAS Registry Number62-55-5
IUPAC Nameethanimidothioic acid
Traditional Namethioacetamide
SMILESCC(S)=N
InChI IdentifierInChI=1S/C2H5NS/c1-2(3)4/h1H3,(H2,3,4)
InChI KeyYUKQRDCYNOVPGJ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as thioamides. These are organic compounds containing the functional group with the general structure R-CS-NR'R, where R, R', and R are organic groups.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioamides
Sub ClassNot Available
Direct ParentThioamides
Alternative Parents
Substituents
  • Thioamide
  • Thiocarboxylic acid amide
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Thiocarbonyl group
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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 Solubility2.06 g/LALOGPS
logP0.66ALOGPS
logP-0.056ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)3.33ChemAxon
pKa (Strongest Basic)12.17ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area23.85 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity31.53 m³·mol⁻¹ChemAxon
Polarizability7.7 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-9000000000-0543452e5490d73b2ebcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9000000000-c5d19aae92a3555605c8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-1c701a064782613b3e06View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00ec-9000000000-692700d85c23414bec05View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006x-9000000000-476ade938008d018bca4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0536-9000000000-a7d2283d9099ed85a04fView in MoNA
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 LinkThioacetamide
Chemspider IDNot Available
ChEBI ID32497
PubChem Compound ID6117
Kegg Compound IDC19302
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=20138653
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=20534638
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=20931291
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=21182490
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=21455425
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=21489598
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=21647311
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=21699073
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=21733084
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=21733883
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=21749370