ethyl 2-[[4-[2-oxidanylidene-2-(phenethylamino)ethyl]-1,4-diazepan-1-yl]carbothioylamino]benzoate

Systemtic Name: ethyl 2-[[4-[2-oxidanylidene-2-(phenethylamino)ethyl]-1,4-diazepan-1-yl]carbothioylamino]benzoate Openeye Name: ethyl 2-[[4-[2-oxo-2-(phenethylamino)ethyl]-1,4-diazepane-1-carbothioyl]amino]benzoate CAS Name: 2-[[[4-[2-oxo-2-(phenethylamino)ethyl]-1,4-diazepan-1-yl]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 2-[[4-[2-oxo-2-(phenethylamino)ethyl]-1,4-diazepane-1-carbothioyl]amino]benzoate Traditional Name: 2-[[4-[2-keto-2-(phenethylamino)ethyl]-1,4-diazepane-1-carbothioyl]amino]benzoic acid ethyl ester Formula: C25H32N4O3S MolecularWeight: 468.61158

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=CC=C1NC(=S)N2CCCN(CC2)CC(=O)NCCC3=CC=CC=C3

Isomeric SMILES

CCOC(=O)C1=CC=CC=C1NC(=S)N2CCCN(CC2)CC(=O)NCCC3=CC=CC=C3

InChI

InChI=1S/C25H32N4O3S/c1-2-32-24(31)21-11-6-7-12-22(21)27-25(33)29-16-8-15-28(17-18-29)19-23(30)26-14-13-20-9-4-3-5-10-20/h3-7,9-12H,2,8,13-19H2,1H3,(H,26,30)(H,27,33)