Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80191768

Structure

InChI Key HKLNUWXQCMKCNX-UHFFFAOYSA-N
Smiles CC(C)(C)c1nc(=S)[nH][nH]1
InChI
InChI=1S/C6H11N3S/c1-6(2,3)4-7-5(10)9-8-4/h1-3H3,(H2,7,8,9,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H11N3S1
Molecular Weight 157.07
AlogP 1.39
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Polar Surface Area 41.57
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 38449-51-3
NORMAN SUSDAT
PubChem 2743067
ChemSpider 2024592.0