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

Systemtic Name: dimethyl 5-[[4-(phenylmethyl)piperazin-1-yl]carbothioylamino]benzene-1,3-dicarboxylate Openeye Name: dimethyl 5-[(4-benzylpiperazine-1-carbothioyl)amino]benzene-1,3-dicarboxylate CAS Name: 5-[[[4-(phenylmethyl)-1-piperazinyl]-sulfanylidenemethyl]amino]benzene-1,3-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 5-[(4-benzylpiperazine-1-carbothioyl)amino]benzene-1,3-dicarboxylate Traditional Name: 5-[(4-benzylpiperazine-1-carbothioyl)amino]benzene-1,3-dicarboxylic acid dimethyl ester Formula: C22H25N3O4S MolecularWeight: 427.5166

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC(=C1)NC(=S)N2CCN(CC2)CC3=CC=CC=C3)C(=O)OC

Isomeric SMILES

COC(=O)C1=CC(=CC(=C1)NC(=S)N2CCN(CC2)CC3=CC=CC=C3)C(=O)OC

InChI

InChI=1S/C22H25N3O4S/c1-28-20(26)17-12-18(21(27)29-2)14-19(13-17)23-22(30)25-10-8-24(9-11-25)15-16-6-4-3-5-7-16/h3-7,12-14H,8-11,15H2,1-2H3,(H,23,30)