Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20233570

Structure

InChI Key RMKZWXPGSUJDMO-UHFFFAOYSA-N
Smiles CC1(C)CSc2c(N1)ccc(Cc1cc3c(NC(C)(C)CS3)cc1)c2
InChI
InChI=1S/C21H26N2S2/c1-20(2)12-24-18-10-14(5-7-16(18)22-20)9-15-6-8-17-19(11-15)25-13-21(3,4)23-17/h5-8,10-11,22-23H,9,12-13H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H26N2S2
Molecular Weight 370.15
AlogP 5.87
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 24.06
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 84589-11-7
NORMAN SUSDAT
PubChem 20477974
ChemSpider 15071345.0