methyl 3-[[1-(phenylmethyl)piperidin-4-yl]carbamothioylcarbamoyl]benzoate

Systemtic Name: methyl 3-[[1-(phenylmethyl)piperidin-4-yl]carbamothioylcarbamoyl]benzoate Openeye Name: methyl 3-[(1-benzyl-4-piperidyl)carbamothioylcarbamoyl]benzoate CAS Name: 3-[oxo-[[[[1-(phenylmethyl)-4-piperidinyl]amino]-sulfanylidenemethyl]amino]methyl]benzoic acid methyl ester IUPAC Name: methyl 3-[(1-benzylpiperidin-4-yl)carbamothioylcarbamoyl]benzoate Traditional Name: 3-[(1-benzyl-4-piperidyl)thiocarbamoylcarbamoyl]benzoic acid methyl ester Formula: C22H25N3O3S MolecularWeight: 411.5172

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC(=C1)C(=O)NC(=S)NC2CCN(CC2)CC3=CC=CC=C3

Isomeric SMILES

COC(=O)C1=CC=CC(=C1)C(=O)NC(=S)NC2CCN(CC2)CC3=CC=CC=C3

InChI

InChI=1S/C22H25N3O3S/c1-28-21(27)18-9-5-8-17(14-18)20(26)24-22(29)23-19-10-12-25(13-11-19)15-16-6-3-2-4-7-16/h2-9,14,19H,10-13,15H2,1H3,(H2,23,24,26,29)