ethyl 4-[[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]carbothioylamino]benzoate

Systemtic Name: ethyl 4-[[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]carbothioylamino]benzoate Openeye Name: ethyl 4-[[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-carbothioyl]amino]benzoate CAS Name: 4-[[[4-[(4-chlorophenyl)methyl]-1-piperazin-4-iumyl]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-carbothioyl]amino]benzoate Traditional Name: 4-[[4-(4-chlorobenzyl)piperazin-4-ium-1-carbothioyl]amino]benzoic acid ethyl ester Formula: C21H25ClN3O2S+ MolecularWeight: 418.9601

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=S)N2CC[NH+](CC2)CC3=CC=C(C=C3)Cl

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=S)N2CC[NH+](CC2)CC3=CC=C(C=C3)Cl

InChI

InChI=1S/C21H24ClN3O2S/c1-2-27-20(26)17-5-9-19(10-6-17)23-21(28)25-13-11-24(12-14-25)15-16-3-7-18(22)8-4-16/h3-10H,2,11-15H2,1H3,(H,23,28)/p+1