Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30351592

Structure

InChI Key HKPOETYJKCUXBF-UHFFFAOYSA-N
Smiles C1COCCN1C2=NC(=O)CS2
InChI
InChI=1S/C7H10N2O2S/c10-6-5-12-7(8-6)9-1-3-11-4-2-9/h1-5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H10N2O2S1
Molecular Weight 186.05
AlogP -0.05
Hydrogen Bond Acceptor 4.0
Polar Surface Area 41.9
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 16781-67-2
NORMAN SUSDAT
PubChem 704317
ChemSpider 614015.0