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

Structure

InChI Key FDMDNIIUCZHKFE-UHFFFAOYSA-N
Smiles CN(C)Cc1scc(CSCCN)n1
InChI
InChI=1S/C9H17N3S2/c1-12(2)5-9-11-8(7-14-9)6-13-4-3-10/h7H,3-6,10H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H17N3S2
Molecular Weight 231.09
AlogP 1.4
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 42.15
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 78441-62-0
NORMAN SUSDAT