methyl 4-[[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylsulfamoyl)phenyl]carbamothioylamino]butanoate

Systemtic Name: methyl 4-[[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylsulfamoyl)phenyl]carbamothioylamino]butanoate Openeye Name: methyl 4-[[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylsulfamoyl)phenyl]carbamothioylamino]butanoate CAS Name: 4-[[[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylsulfamoyl)anilino]-sulfanylidenemethyl]amino]butanoic acid methyl ester IUPAC Name: methyl 4-[[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylsulfamoyl)phenyl]carbamothioylamino]butanoate Traditional Name: 4-[[3-(1-pyrrolin-1-ium-2-ylsulfamoyl)phenyl]thiocarbamoylamino]butyric acid methyl ester Formula: C16H23N4O4S2+ MolecularWeight: 399.50822

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCCNC(=S)NC1=CC(=CC=C1)S(=O)(=O)NC2=[NH+]CCC2

Isomeric SMILES

COC(=O)CCCNC(=S)NC1=CC(=CC=C1)S(=O)(=O)NC2=[NH+]CCC2

InChI

InChI=1S/C16H22N4O4S2/c1-24-15(21)8-4-10-18-16(25)19-12-5-2-6-13(11-12)26(22,23)20-14-7-3-9-17-14/h2,5-6,11H,3-4,7-10H2,1H3,(H,17,20)(H2,18,19,25)/p+1