propyl 4-[[2-(azepan-1-ylcarbonyl)phenyl]carbamothioylamino]-4-oxidanylidene-butanoate

Systemtic Name: propyl 4-[[2-(azepan-1-ylcarbonyl)phenyl]carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: propyl 4-[[2-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxo-butanoate CAS Name: 4-[[[2-[1-azepanyl(oxo)methyl]anilino]-sulfanylidenemethyl]amino]-4-oxobutanoic acid propyl ester IUPAC Name: propyl 4-[[2-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxobutanoate Traditional Name: 4-[[2-(azepane-1-carbonyl)phenyl]thiocarbamoylamino]-4-keto-butyric acid propyl ester Formula: C21H29N3O4S MolecularWeight: 419.53766

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Descriptors Computed from Structure

Canonical SMILES:

CCCOC(=O)CCC(=O)NC(=S)NC1=CC=CC=C1C(=O)N2CCCCCC2

Isomeric SMILES

CCCOC(=O)CCC(=O)NC(=S)NC1=CC=CC=C1C(=O)N2CCCCCC2

InChI

InChI=1S/C21H29N3O4S/c1-2-15-28-19(26)12-11-18(25)23-21(29)22-17-10-6-5-9-16(17)20(27)24-13-7-3-4-8-14-24/h5-6,9-10H,2-4,7-8,11-15H2,1H3,(H2,22,23,25,29)