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Record Information
Version1.0
Creation Date2016-05-19 01:33:27 UTC
Update Date2016-11-09 01:09:16 UTC
Accession NumberCHEM004052
Identification
Common NameThiosemicarbazide
ClassSmall Molecule
DescriptionA member of the class of thioureas that is thiourea in which a hydrogen of one of the amino groups is replaced by an amino group.
Contaminant Sources
  • Clean Air Act Chemicals
  • HPV EPA Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
1-Amino-2-thioureaChEBI
1-AminothioureaChEBI
2-ThiosemicarbazideChEBI
Aminothio-ureaChEBI
AminothioureaChEBI
IsothiosemicarbazideChEBI
N-AminothioureaChEBI
Thiocarbamoyl hydrazideChEBI
ThiocarbamoylhydrazineChEBI
ThiocarbamylhydrazineChEBI
ThiosemicarbazideChEBI
HydrazinecarbothioamideChEMBL
Thiosemicarbazide monohydrochlorideMeSH
Thiosemicarbazide hydrochlorideMeSH
N-AminocarbamimidothioateGenerator
Chemical FormulaCH5N3S
Average Molecular Mass91.136 g/mol
Monoisotopic Mass91.020 g/mol
CAS Registry Number79-19-6
IUPAC NameN-aminocarbamimidothioic acid
Traditional NameN-aminocarbamimidothioic acid
SMILESNNC(S)=N
InChI IdentifierInChI=1S/CH5N3S/c2-1(5)4-3/h3H2,(H3,2,4,5)
InChI KeyBRWIZMBXBAOCCF-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 Solubility5.11 g/LALOGPS
logP-0.54ALOGPS
logP0.44ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)1ChemAxon
pKa (Strongest Basic)14.76ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area61.9 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity45.31 m³·mol⁻¹ChemAxon
Polarizability8.45 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSsplash10-0536-9000000000-65849c89ddd76a1a8e76View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-1f231695be5f612cc143View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002f-9000000000-f25a804c8b37ff098c56View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9000000000-f97a5fc47b8e09bb42e1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4l-9000000000-e51e170c1f8b2e9e0a87View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-c34099ea2106da928384View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-7ad5c77ba60d98602388View 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 IDHMDB0259032
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 ID2005980
ChEBI ID49929
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=17469833
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=2162618
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=2415149
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=26354164
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=29493443
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=31984886
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=32638273
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=32811412