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

Systemtic Name: methyl 2-[[4-[2-oxidanylidene-2-(phenethylamino)ethyl]-1,4-diazepan-1-yl]carbothioylamino]ethanoate Openeye Name: methyl 2-[[4-[2-oxo-2-(phenethylamino)ethyl]-1,4-diazepane-1-carbothioyl]amino]acetate CAS Name: 2-[[[4-[2-oxo-2-(phenethylamino)ethyl]-1,4-diazepan-1-yl]-sulfanylidenemethyl]amino]acetic acid methyl ester IUPAC Name: methyl 2-[[4-[2-oxo-2-(phenethylamino)ethyl]-1,4-diazepane-1-carbothioyl]amino]acetate Traditional Name: 2-[[4-[2-keto-2-(phenethylamino)ethyl]-1,4-diazepane-1-carbothioyl]amino]acetic acid methyl ester Formula: C19H28N4O3S MolecularWeight: 392.51562

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CNC(=S)N1CCCN(CC1)CC(=O)NCCC2=CC=CC=C2

Isomeric SMILES

COC(=O)CNC(=S)N1CCCN(CC1)CC(=O)NCCC2=CC=CC=C2

InChI

InChI=1S/C19H28N4O3S/c1-26-18(25)14-21-19(27)23-11-5-10-22(12-13-23)15-17(24)20-9-8-16-6-3-2-4-7-16/h2-4,6-7H,5,8-15H2,1H3,(H,20,24)(H,21,27)