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

Structure

InChI Key WCVARNXWMKUGKY-UHFFFAOYSA-N
Smiles O=C1C(SC(=S)N1CCCC)=C2SCCN2CC
InChI
InChI=1/C12H18N2OS3/c1-3-5-6-14-10(15)9(18-12(14)16)11-13(4-2)7-8-17-11/h3-8H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H18N2OS3
Molecular Weight 302.06
AlogP 2.88
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 4.0
Polar Surface Area 23.55
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 83783-59-9
NORMAN SUSDAT
PubChem 3019301