[2-[(2-methyl-4-nitro-phenyl)amino]-2-oxidanylidene-ethyl] N-phenylazepane-1-carboximidothioate

Systemtic Name: [2-[(2-methyl-4-nitro-phenyl)amino]-2-oxidanylidene-ethyl] N-phenylazepane-1-carboximidothioate Openeye Name: [2-(2-methyl-4-nitro-anilino)-2-oxo-ethyl] N-phenylazepane-1-carboximidothioate CAS Name: N-phenyl-1-azepanecarboximidothioic acid [2-(2-methyl-4-nitroanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-methyl-4-nitroanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate Traditional Name: N-phenylazepane-1-carboximidothioic acid [2-keto-2-(2-methyl-4-nitro-anilino)ethyl] ester Formula: C22H26N4O3S MolecularWeight: 426.53184

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)[N+](=O)[O-])NC(=O)CSC(=NC2=CC=CC=C2)N3CCCCCC3

Isomeric SMILES

CC1=C(C=CC(=C1)[N+](=O)[O-])NC(=O)CSC(=NC2=CC=CC=C2)N3CCCCCC3

InChI

InChI=1S/C22H26N4O3S/c1-17-15-19(26(28)29)11-12-20(17)24-21(27)16-30-22(23-18-9-5-4-6-10-18)25-13-7-2-3-8-14-25/h4-6,9-12,15H,2-3,7-8,13-14,16H2,1H3,(H,24,27)