Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90203225

Structure

InChI Key TVHNTVGLNZZCBS-UHFFFAOYSA-N
Smiles CCSc1nnc(NC)s1
InChI
InChI=1S/C5H9N3S2/c1-3-9-5-8-7-4(6-2)10-5/h3H2,1-2H3,(H,6,7)

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H9N3S2
Molecular Weight 175.02
AlogP 1.11
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 41.04
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 54759-71-6
NORMAN SUSDAT
PubChem 6453071
ChemSpider 4955465.0