methyl 3-[(3-chlorophenyl)carbonylcarbamothioylamino]-4-(4-methylpiperazin-4-ium-1-yl)benzoate

Systemtic Name: methyl 3-[(3-chlorophenyl)carbonylcarbamothioylamino]-4-(4-methylpiperazin-4-ium-1-yl)benzoate Openeye Name: methyl 3-[(3-chlorobenzoyl)carbamothioylamino]-4-(4-methylpiperazin-4-ium-1-yl)benzoate CAS Name: 3-[[[[(3-chlorophenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]-4-(4-methyl-1-piperazin-4-iumyl)benzoic acid methyl ester IUPAC Name: methyl 3-[(3-chlorobenzoyl)carbamothioylamino]-4-(4-methylpiperazin-4-ium-1-yl)benzoate Traditional Name: 3-[(3-chlorobenzoyl)thiocarbamoylamino]-4-(4-methylpiperazin-4-ium-1-yl)benzoic acid methyl ester Formula: C21H24ClN4O3S+ MolecularWeight: 447.95826

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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(=CC=C3)Cl

Isomeric SMILES

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

InChI

InChI=1S/C21H23ClN4O3S/c1-25-8-10-26(11-9-25)18-7-6-15(20(28)29-2)13-17(18)23-21(30)24-19(27)14-4-3-5-16(22)12-14/h3-7,12-13H,8-11H2,1-2H3,(H2,23,24,27,30)/p+1