methyl 3-[(2-methylphenyl)carbonylcarbamothioylamino]-4-[4-(phenylmethyl)piperazin-1-yl]benzoate

Systemtic Name: methyl 3-[(2-methylphenyl)carbonylcarbamothioylamino]-4-[4-(phenylmethyl)piperazin-1-yl]benzoate Openeye Name: methyl 4-(4-benzylpiperazin-1-yl)-3-[(2-methylbenzoyl)carbamothioylamino]benzoate CAS Name: 3-[[[[(2-methylphenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]-4-[4-(phenylmethyl)-1-piperazinyl]benzoic acid methyl ester IUPAC Name: methyl 4-(4-benzylpiperazin-1-yl)-3-[(2-methylbenzoyl)carbamothioylamino]benzoate Traditional Name: 4-(4-benzylpiperazino)-3-(o-toluoylthiocarbamoylamino)benzoic acid methyl ester Formula: C28H30N4O3S MolecularWeight: 502.6278

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C(=O)NC(=S)NC2=C(C=CC(=C2)C(=O)OC)N3CCN(CC3)CC4=CC=CC=C4

Isomeric SMILES

CC1=CC=CC=C1C(=O)NC(=S)NC2=C(C=CC(=C2)C(=O)OC)N3CCN(CC3)CC4=CC=CC=C4

InChI

InChI=1S/C28H30N4O3S/c1-20-8-6-7-11-23(20)26(33)30-28(36)29-24-18-22(27(34)35-2)12-13-25(24)32-16-14-31(15-17-32)19-21-9-4-3-5-10-21/h3-13,18H,14-17,19H2,1-2H3,(H2,29,30,33,36)