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

Systemtic Name: methyl 4-[[4-(phenylmethyl)piperazin-4-ium-1-yl]carbothioylamino]benzoate Openeye Name: methyl 4-[(4-benzylpiperazin-4-ium-1-carbothioyl)amino]benzoate CAS Name: 4-[[[4-(phenylmethyl)-1-piperazin-4-iumyl]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[(4-benzylpiperazin-4-ium-1-carbothioyl)amino]benzoate Traditional Name: 4-[(4-benzylpiperazin-4-ium-1-carbothioyl)amino]benzoic acid methyl ester Formula: C20H24N3O2S+ MolecularWeight: 370.48846

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H23N3O2S/c1-25-19(24)17-7-9-18(10-8-17)21-20(26)23-13-11-22(12-14-23)15-16-5-3-2-4-6-16/h2-10H,11-15H2,1H3,(H,21,26)/p+1