Molecule ID: 163116

IUPAC Name: 1-N-methyl-1-N'-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine

Description: The molecule is a member of the class of furans that is a metabolite of ranitidine in rats and humans. It has a role as a drug metabolite, a rat metabolite and a human urinary metabolite. It is a C-nitro compound, a secondary amino compound, a member of furans and an organic sulfide.

SMILES: CNCc1ccc(CSCCNC(=C[N+](=O)[O-])NC)o1

SELFIES: [C][N][C][C][=C][C][=C][Branch1][P][C][S][C][C][N][C][=Branch1][#Branch1][=C][N+1][=Branch1][C][=O][O-1][N][C][O][Ring1][P]

InChI: InChI=1S/C12H20N4O3S/c1-13-7-10-3-4-11(19-10)9-20-6-5-15-12(14-2)8-16(17)18/h3-4,8,13-15H,5-7,9H2,1-2H3

Molecular Properties:
- Polar Surface Area: 120.0 Ų
- LogP: -0.2