Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 62E7C6B73W
EPA CompTox DTXSID60181581

Structure

InChI Key IGBPZWZBEPBBTR-UHFFFAOYSA-N
Smiles CC(C)c1nnc(N)s1
InChI
InChI=1S/C5H9N3S/c1-3(2)4-7-8-5(6)9-4/h3H,1-2H3,(H2,6,8)

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H9N3S1
Molecular Weight 143.05
AlogP 1.07
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 52.53
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 27115-74-8
NORMAN SUSDAT
FDA SRS 62E7C6B73W
PubChem 147151
ChemSpider 129758.0