methyl 4-[[4-[(2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]carbothioylamino]benzoate

Systemtic Name: methyl 4-[[4-[(2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]carbothioylamino]benzoate Openeye Name: methyl 4-[[4-[(2-methoxyphenyl)methyl]piperazin-4-ium-1-carbothioyl]amino]benzoate CAS Name: 4-[[[4-[(2-methoxyphenyl)methyl]-1-piperazin-4-iumyl]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[[4-[(2-methoxyphenyl)methyl]piperazin-4-ium-1-carbothioyl]amino]benzoate Traditional Name: 4-[(4-o-anisylpiperazin-4-ium-1-carbothioyl)amino]benzoic acid methyl ester Formula: C21H26N3O3S+ MolecularWeight: 400.51444

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC=C1C[NH+]2CCN(CC2)C(=S)NC3=CC=C(C=C3)C(=O)OC

Isomeric SMILES

COC1=CC=CC=C1C[NH+]2CCN(CC2)C(=S)NC3=CC=C(C=C3)C(=O)OC

InChI

InChI=1S/C21H25N3O3S/c1-26-19-6-4-3-5-17(19)15-23-11-13-24(14-12-23)21(28)22-18-9-7-16(8-10-18)20(25)27-2/h3-10H,11-15H2,1-2H3,(H,22,28)/p+1