Keyword(s): Human Metabolites
Molecule Category Free-form
UNII A87ZS87LEU
EPA CompTox DTXSID40192236

Structure

InChI Key OTVCBBXLGYYSNC-UHFFFAOYSA-N
Smiles Cn1c(C)n[nH]c1=S
InChI
InChI=1S/C4H7N3S/c1-3-5-6-4(8)7(3)2/h1-2H3,(H,6,8)

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H7N3S1
Molecular Weight 129.04
AlogP 0.41
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Polar Surface Area 30.71
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 38942-50-6
NORMAN SUSDAT
FDA SRS A87ZS87LEU
PubChem 2063529
ChemSpider 1554243.0