Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20175628

Structure

InChI Key YTTIJYIEPFKITG-UHFFFAOYSA-N
Smiles CCOC(=O)c1c(C)n(C)c(=C2C(=O)N(CC)C(=S)N(CC)C2=O)s1
InChI
InChI=1S/C16H21N3O4S2/c1-6-18-12(20)10(13(21)19(7-2)16(18)24)14-17(5)9(4)11(25-14)15(22)23-8-3/h6-8H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H21N3O4S2
Molecular Weight 383.1
AlogP 1.67
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 4.0
Polar Surface Area 70.16
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 21368-26-3
NORMAN SUSDAT
PubChem 88879
ChemSpider 80198.0