methyl 3-[(3,5-dimethylphenyl)carbonylcarbamothioylamino]-4-[4-(phenylmethyl)piperazin-1-yl]benzoate

Systemtic Name: methyl 3-[(3,5-dimethylphenyl)carbonylcarbamothioylamino]-4-[4-(phenylmethyl)piperazin-1-yl]benzoate Openeye Name: methyl 4-(4-benzylpiperazin-1-yl)-3-[(3,5-dimethylbenzoyl)carbamothioylamino]benzoate CAS Name: 3-[[[[(3,5-dimethylphenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]-4-[4-(phenylmethyl)-1-piperazinyl]benzoic acid methyl ester IUPAC Name: methyl 4-(4-benzylpiperazin-1-yl)-3-[(3,5-dimethylbenzoyl)carbamothioylamino]benzoate Traditional Name: 4-(4-benzylpiperazino)-3-[(3,5-dimethylbenzoyl)thiocarbamoylamino]benzoic acid methyl ester Formula: C29H32N4O3S MolecularWeight: 516.65438

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)C(=O)NC(=S)NC2=C(C=CC(=C2)C(=O)OC)N3CCN(CC3)CC4=CC=CC=C4)C

Isomeric SMILES

CC1=CC(=CC(=C1)C(=O)NC(=S)NC2=C(C=CC(=C2)C(=O)OC)N3CCN(CC3)CC4=CC=CC=C4)C

InChI

InChI=1S/C29H32N4O3S/c1-20-15-21(2)17-24(16-20)27(34)31-29(37)30-25-18-23(28(35)36-3)9-10-26(25)33-13-11-32(12-14-33)19-22-7-5-4-6-8-22/h4-10,15-18H,11-14,19H2,1-3H3,(H2,30,31,34,37)