Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20977583

Structure

InChI Key VBTUAVIKAKCNHZ-UHFFFAOYSA-N
Smiles O=C1C(=NN=C(SC)N1C)C(C)(C)C
InChI
InChI=1/C9H15N3OS/c1-9(2,3)6-7(13)12(4)8(14-5)11-10-6/h1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H15N3OS
Molecular Weight 213.09
AlogP 1.19
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 1.0
Polar Surface Area 47.78
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 62036-60-6
NORMAN SUSDAT
PubChem 6454329