dimethyl 2-[(4-phenylpiperazin-4-ium-1-yl)carbothioylamino]benzene-1,4-dicarboxylate

Systemtic Name: dimethyl 2-[(4-phenylpiperazin-4-ium-1-yl)carbothioylamino]benzene-1,4-dicarboxylate Openeye Name: dimethyl 2-[(4-phenylpiperazin-4-ium-1-carbothioyl)amino]benzene-1,4-dicarboxylate CAS Name: 2-[[(4-phenyl-1-piperazin-4-iumyl)-sulfanylidenemethyl]amino]benzene-1,4-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 2-[(4-phenylpiperazin-4-ium-1-carbothioyl)amino]benzene-1,4-dicarboxylate Traditional Name: 2-[(4-phenylpiperazin-4-ium-1-carbothioyl)amino]benzene-1,4-dicarboxylic acid dimethyl ester Formula: C21H24N3O4S+ MolecularWeight: 414.49796

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H23N3O4S/c1-27-19(25)15-8-9-17(20(26)28-2)18(14-15)22-21(29)24-12-10-23(11-13-24)16-6-4-3-5-7-16/h3-9,14H,10-13H2,1-2H3,(H,22,29)/p+1