Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0052839

Structure

InChI Key MIWRSUQXSCLDNV-UHFFFAOYSA-N
Smiles CC(C)(C)C1=NNC(=NC1=O)SC
InChI
InChI=1S/C8H13N3OS/c1-8(2,3)5-6(12)9-7(13-4)11-10-5/h1-4H3,(H,9,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H13N3O1S1
Molecular Weight 199.08
AlogP 1.6
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 58.9
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 35045-02-4
NORMAN SUSDAT
PubChem 37028
ChemSpider 33978.0