dimethyl 2-[[4-(2-fluorophenyl)piperazin-1-yl]carbothioylamino]benzene-1,4-dicarboxylate

Systemtic Name: dimethyl 2-[[4-(2-fluorophenyl)piperazin-1-yl]carbothioylamino]benzene-1,4-dicarboxylate Openeye Name: dimethyl 2-[[4-(2-fluorophenyl)piperazine-1-carbothioyl]amino]benzene-1,4-dicarboxylate CAS Name: 2-[[[4-(2-fluorophenyl)-1-piperazinyl]-sulfanylidenemethyl]amino]benzene-1,4-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 2-[[4-(2-fluorophenyl)piperazine-1-carbothioyl]amino]benzene-1,4-dicarboxylate Traditional Name: 2-[[4-(2-fluorophenyl)piperazine-1-carbothioyl]amino]benzene-1,4-dicarboxylic acid dimethyl ester Formula: C21H22FN3O4S MolecularWeight: 431.480483

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=C(C=C1)C(=O)OC)NC(=S)N2CCN(CC2)C3=CC=CC=C3F

Isomeric SMILES

COC(=O)C1=CC(=C(C=C1)C(=O)OC)NC(=S)N2CCN(CC2)C3=CC=CC=C3F

InChI

InChI=1S/C21H22FN3O4S/c1-28-19(26)14-7-8-15(20(27)29-2)17(13-14)23-21(30)25-11-9-24(10-12-25)18-6-4-3-5-16(18)22/h3-8,13H,9-12H2,1-2H3,(H,23,30)