dimethyl 5-[[4-(3,4-dichlorophenyl)piperazin-1-yl]carbothioylamino]benzene-1,3-dicarboxylate

Systemtic Name: dimethyl 5-[[4-(3,4-dichlorophenyl)piperazin-1-yl]carbothioylamino]benzene-1,3-dicarboxylate Openeye Name: dimethyl 5-[[4-(3,4-dichlorophenyl)piperazine-1-carbothioyl]amino]benzene-1,3-dicarboxylate CAS Name: 5-[[[4-(3,4-dichlorophenyl)-1-piperazinyl]-sulfanylidenemethyl]amino]benzene-1,3-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 5-[[4-(3,4-dichlorophenyl)piperazine-1-carbothioyl]amino]benzene-1,3-dicarboxylate Traditional Name: 5-[[4-(3,4-dichlorophenyl)piperazine-1-carbothioyl]amino]benzene-1,3-dicarboxylic acid dimethyl ester Formula: C21H21Cl2N3O4S MolecularWeight: 482.38014

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC(=C1)NC(=S)N2CCN(CC2)C3=CC(=C(C=C3)Cl)Cl)C(=O)OC

Isomeric SMILES

COC(=O)C1=CC(=CC(=C1)NC(=S)N2CCN(CC2)C3=CC(=C(C=C3)Cl)Cl)C(=O)OC

InChI

InChI=1S/C21H21Cl2N3O4S/c1-29-19(27)13-9-14(20(28)30-2)11-15(10-13)24-21(31)26-7-5-25(6-8-26)16-3-4-17(22)18(23)12-16/h3-4,9-12H,5-8H2,1-2H3,(H,24,31)