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

Systemtic Name: propyl 4-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: propyl 4-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioylamino]-4-oxo-butanoate CAS Name: 4-[[[4-(1-azepanylsulfonyl)anilino]-sulfanylidenemethyl]amino]-4-oxobutanoic acid propyl ester IUPAC Name: propyl 4-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioylamino]-4-oxobutanoate Traditional Name: 4-[[4-(azepan-1-ylsulfonyl)phenyl]thiocarbamoylamino]-4-keto-butyric acid propyl ester Formula: C20H29N3O5S2 MolecularWeight: 455.59136

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H29N3O5S2/c1-2-15-28-19(25)12-11-18(24)22-20(29)21-16-7-9-17(10-8-16)30(26,27)23-13-5-3-4-6-14-23/h7-10H,2-6,11-15H2,1H3,(H2,21,22,24,29)