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

Systemtic Name: dimethyl 5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbothioylamino]benzene-1,3-dicarboxylate Openeye Name: dimethyl 5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioyl]amino]benzene-1,3-dicarboxylate CAS Name: 5-[[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-sulfanylidenemethyl]amino]benzene-1,3-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioyl]amino]benzene-1,3-dicarboxylate Traditional Name: 5-[(4-piperonylpiperazine-1-carbothioyl)amino]benzene-1,3-dicarboxylic acid dimethyl ester Formula: C23H25N3O6S MolecularWeight: 471.5261

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC(=C1)NC(=S)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4)C(=O)OC

Isomeric SMILES

COC(=O)C1=CC(=CC(=C1)NC(=S)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4)C(=O)OC

InChI

InChI=1S/C23H25N3O6S/c1-29-21(27)16-10-17(22(28)30-2)12-18(11-16)24-23(33)26-7-5-25(6-8-26)13-15-3-4-19-20(9-15)32-14-31-19/h3-4,9-12H,5-8,13-14H2,1-2H3,(H,24,33)