ethyl 4-[[2-(2-oxidanylideneazepan-1-yl)ethanoylamino]carbamothioylamino]benzoate

Systemtic Name: ethyl 4-[[2-(2-oxidanylideneazepan-1-yl)ethanoylamino]carbamothioylamino]benzoate Openeye Name: ethyl 4-[[[2-(2-oxoazepan-1-yl)acetyl]amino]carbamothioylamino]benzoate CAS Name: 4-[[[[1-oxo-2-(2-oxo-1-azepanyl)ethyl]hydrazo]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[[2-(2-oxoazepan-1-yl)acetyl]amino]carbamothioylamino]benzoate Traditional Name: 4-[[[2-(2-ketoazepan-1-yl)acetyl]amino]thiocarbamoylamino]benzoic acid ethyl ester Formula: C18H24N4O4S MolecularWeight: 392.47256

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=S)NNC(=O)CN2CCCCCC2=O

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=S)NNC(=O)CN2CCCCCC2=O

InChI

InChI=1S/C18H24N4O4S/c1-2-26-17(25)13-7-9-14(10-8-13)19-18(27)21-20-15(23)12-22-11-5-3-4-6-16(22)24/h7-10H,2-6,11-12H2,1H3,(H,20,23)(H2,19,21,27)