methyl 3-[(4-phenylpiperazin-1-yl)carbothioylcarbamoyl]benzoate

Systemtic Name: methyl 3-[(4-phenylpiperazin-1-yl)carbothioylcarbamoyl]benzoate Openeye Name: methyl 3-[(4-phenylpiperazine-1-carbothioyl)carbamoyl]benzoate CAS Name: 3-[oxo-[[(4-phenyl-1-piperazinyl)-sulfanylidenemethyl]amino]methyl]benzoic acid methyl ester IUPAC Name: methyl 3-[(4-phenylpiperazine-1-carbothioyl)carbamoyl]benzoate Traditional Name: 3-[(4-phenylpiperazine-1-carbothioyl)carbamoyl]benzoic acid methyl ester Formula: C20H21N3O3S MolecularWeight: 383.46404

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H21N3O3S/c1-26-19(25)16-7-5-6-15(14-16)18(24)21-20(27)23-12-10-22(11-13-23)17-8-3-2-4-9-17/h2-9,14H,10-13H2,1H3,(H,21,24,27)