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

Systemtic Name: methyl 4-[[4-(azepan-1-ylcarbonyl)phenyl]carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: methyl 4-[[4-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxo-butanoate CAS Name: 4-[[[4-[1-azepanyl(oxo)methyl]anilino]-sulfanylidenemethyl]amino]-4-oxobutanoic acid methyl ester IUPAC Name: methyl 4-[[4-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxobutanoate Traditional Name: 4-[[4-(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=C(C=C1)C(=O)N2CCCCCC2

Isomeric SMILES

COC(=O)CCC(=O)NC(=S)NC1=CC=C(C=C1)C(=O)N2CCCCCC2

InChI

InChI=1S/C19H25N3O4S/c1-26-17(24)11-10-16(23)21-19(27)20-15-8-6-14(7-9-15)18(25)22-12-4-2-3-5-13-22/h6-9H,2-5,10-13H2,1H3,(H2,20,21,23,27)