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

Systemtic Name: methyl 4-[4-(phenylmethyl)piperazin-4-ium-1-yl]carbothioylbenzoate Openeye Name: methyl 4-(4-benzylpiperazin-4-ium-1-carbothioyl)benzoate CAS Name: 4-[[4-(phenylmethyl)-1-piperazin-4-iumyl]-sulfanylidenemethyl]benzoic acid methyl ester IUPAC Name: methyl 4-(4-benzylpiperazin-4-ium-1-carbothioyl)benzoate Traditional Name: 4-(4-benzylpiperazin-4-ium-1-carbothioyl)benzoic acid methyl ester Formula: C20H23N2O2S+ MolecularWeight: 355.47382

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H22N2O2S/c1-24-20(23)18-9-7-17(8-10-18)19(25)22-13-11-21(12-14-22)15-16-5-3-2-4-6-16/h2-10H,11-15H2,1H3/p+1