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

Systemtic Name: methyl 4-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: methyl 4-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioylamino]-4-oxo-butanoate CAS Name: 4-[[[4-(1-azepanylsulfonyl)anilino]-sulfanylidenemethyl]amino]-4-oxobutanoic acid methyl ester IUPAC Name: methyl 4-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioylamino]-4-oxobutanoate Traditional Name: 4-[[4-(azepan-1-ylsulfonyl)phenyl]thiocarbamoylamino]-4-keto-butyric acid methyl ester Formula: C18H25N3O5S2 MolecularWeight: 427.5382

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H25N3O5S2/c1-26-17(23)11-10-16(22)20-18(27)19-14-6-8-15(9-7-14)28(24,25)21-12-4-2-3-5-13-21/h6-9H,2-5,10-13H2,1H3,(H2,19,20,22,27)