methyl 4-(4-methylpiperazin-4-ium-1-yl)-3-(thiophen-2-ylcarbonylcarbamothioylamino)benzoate

Systemtic Name: methyl 4-(4-methylpiperazin-4-ium-1-yl)-3-(thiophen-2-ylcarbonylcarbamothioylamino)benzoate Openeye Name: methyl 4-(4-methylpiperazin-4-ium-1-yl)-3-(thiophene-2-carbonylcarbamothioylamino)benzoate CAS Name: 4-(4-methyl-1-piperazin-4-iumyl)-3-[[[[oxo(thiophen-2-yl)methyl]amino]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-(4-methylpiperazin-4-ium-1-yl)-3-(thiophene-2-carbonylcarbamothioylamino)benzoate Traditional Name: 4-(4-methylpiperazin-4-ium-1-yl)-3-(2-thenoylthiocarbamoylamino)benzoic acid methyl ester Formula: C19H23N4O3S2+ MolecularWeight: 419.54092

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)C2=C(C=C(C=C2)C(=O)OC)NC(=S)NC(=O)C3=CC=CS3

Isomeric SMILES

C[NH+]1CCN(CC1)C2=C(C=C(C=C2)C(=O)OC)NC(=S)NC(=O)C3=CC=CS3

InChI

InChI=1S/C19H22N4O3S2/c1-22-7-9-23(10-8-22)15-6-5-13(18(25)26-2)12-14(15)20-19(27)21-17(24)16-4-3-11-28-16/h3-6,11-12H,7-10H2,1-2H3,(H2,20,21,24,27)/p+1