methyl 4-[[4-[(2,3-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]carbothioylamino]benzoate

Systemtic Name: methyl 4-[[4-[(2,3-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]carbothioylamino]benzoate Openeye Name: methyl 4-[[4-[(2,3-dimethoxyphenyl)methyl]piperazin-4-ium-1-carbothioyl]amino]benzoate CAS Name: 4-[[[4-[(2,3-dimethoxyphenyl)methyl]-1-piperazin-4-iumyl]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[[4-[(2,3-dimethoxyphenyl)methyl]piperazin-4-ium-1-carbothioyl]amino]benzoate Traditional Name: 4-[(4-o-veratrylpiperazin-4-ium-1-carbothioyl)amino]benzoic acid methyl ester Formula: C22H28N3O4S+ MolecularWeight: 430.54042

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC(=C1OC)C[NH+]2CCN(CC2)C(=S)NC3=CC=C(C=C3)C(=O)OC

Isomeric SMILES

COC1=CC=CC(=C1OC)C[NH+]2CCN(CC2)C(=S)NC3=CC=C(C=C3)C(=O)OC

InChI

InChI=1S/C22H27N3O4S/c1-27-19-6-4-5-17(20(19)28-2)15-24-11-13-25(14-12-24)22(30)23-18-9-7-16(8-10-18)21(26)29-3/h4-10H,11-15H2,1-3H3,(H,23,30)/p+1