methyl 2-[[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-4-ium-1-yl]carbothioylamino]benzoate

Systemtic Name: methyl 2-[[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-4-ium-1-yl]carbothioylamino]benzoate Openeye Name: methyl 2-[[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-4-ium-1-carbothioyl]amino]benzoate CAS Name: 2-[[[4-[2-(2,5-dimethyl-1-pyrrolyl)ethyl]-1-piperazin-4-iumyl]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 2-[[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-4-ium-1-carbothioyl]amino]benzoate Traditional Name: 2-[[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-4-ium-1-carbothioyl]amino]benzoic acid methyl ester Formula: C21H29N4O2S+ MolecularWeight: 401.54556

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(N1CC[NH+]2CCN(CC2)C(=S)NC3=CC=CC=C3C(=O)OC)C

Isomeric SMILES

CC1=CC=C(N1CC[NH+]2CCN(CC2)C(=S)NC3=CC=CC=C3C(=O)OC)C

InChI

InChI=1S/C21H28N4O2S/c1-16-8-9-17(2)25(16)15-12-23-10-13-24(14-11-23)21(28)22-19-7-5-4-6-18(19)20(26)27-3/h4-9H,10-15H2,1-3H3,(H,22,28)/p+1