Allylthiourea (CHEM016957)

Record Information
Version1.0
Creation Date2016-05-22 03:49:31 UTC
Update Date2026-08-22 18:52:53 UTC
Accession NumberCHEM016957
Identification
Common NameAllylthiourea
ClassSmall Molecule
Description
A thiourea with a prop-2-enyl group attached to one of the amines.
Contaminant Sources
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2-Propenyl)thioureaChEBI
1-Allyl-2-thioureaChEBI
TiosinamineChEBI
ThiosinamineMeSH
Chemical FormulaC4H8N2S
Average Molecular Mass116.180 g/mol
Monoisotopic Mass116.041 g/mol
CAS Registry Number109-57-9
IUPAC NameN-(prop-2-en-1-yl)carbamimidothioic acid
Traditional NameN-(prop-2-en-1-yl)carbamimidothioic acid
SMILESSC(=N)NCC=C
InChI IdentifierInChI=1S/C4H8N2S/c1-2-3-6-4(5)7/h2H,1,3H2,(H3,5,6,7)
InChI KeyHTKFORQRBXIQHD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thioureas. These are organic compounds containing the thiourea functional group, a derivative of urea with the general structure (R1(N)R2C(=S)(R3)R4, R1-R4=H, alkyl, aryl), obtained by replacing the carbonyl group of urea with a thiocarbonyl group.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioureas
Sub ClassNot Available
Direct ParentThioureas
Alternative Parents
Substituents
  • Thiourea
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • 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 Solubility1.34 g/LALOGPS
logP0.09ALOGPS
logP1.68ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)2.39ChemAxon
pKa (Strongest Basic)15ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area35.88 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity44.27 m³·mol⁻¹ChemAxon
Polarizability12.27 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
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
External Links
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 ID74079
PubChem Compound ID7995
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=14451875
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=14491316
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=19107472
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=9603846