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

Systemtic Name: methyl 4-[[2-(azepan-1-ylcarbonyl)phenyl]carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: methyl 4-[[2-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxo-butanoate CAS Name: 4-[[[2-[1-azepanyl(oxo)methyl]anilino]-sulfanylidenemethyl]amino]-4-oxobutanoic acid methyl ester IUPAC Name: methyl 4-[[2-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxobutanoate Traditional Name: 4-[[2-(azepane-1-carbonyl)phenyl]thiocarbamoylamino]-4-keto-butyric acid methyl ester Formula: C19H25N3O4S MolecularWeight: 391.4845

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H25N3O4S/c1-26-17(24)11-10-16(23)21-19(27)20-15-9-5-4-8-14(15)18(25)22-12-6-2-3-7-13-22/h4-5,8-9H,2-3,6-7,10-13H2,1H3,(H2,20,21,23,27)