methyl 4-(4-methylpiperazin-1-yl)-3-(2-phenylethanoylcarbamothioylamino)benzoate

Systemtic Name: methyl 4-(4-methylpiperazin-1-yl)-3-(2-phenylethanoylcarbamothioylamino)benzoate Openeye Name: methyl 4-(4-methylpiperazin-1-yl)-3-[(2-phenylacetyl)carbamothioylamino]benzoate CAS Name: 4-(4-methyl-1-piperazinyl)-3-[[[(1-oxo-2-phenylethyl)amino]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-(4-methylpiperazin-1-yl)-3-[(2-phenylacetyl)carbamothioylamino]benzoate Traditional Name: 4-(4-methylpiperazino)-3-[(2-phenylacetyl)thiocarbamoylamino]benzoic acid methyl ester Formula: C22H26N4O3S MolecularWeight: 426.53184

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCN(CC1)C2=C(C=C(C=C2)C(=O)OC)NC(=S)NC(=O)CC3=CC=CC=C3

Isomeric SMILES

CN1CCN(CC1)C2=C(C=C(C=C2)C(=O)OC)NC(=S)NC(=O)CC3=CC=CC=C3

InChI

InChI=1S/C22H26N4O3S/c1-25-10-12-26(13-11-25)19-9-8-17(21(28)29-2)15-18(19)23-22(30)24-20(27)14-16-6-4-3-5-7-16/h3-9,15H,10-14H2,1-2H3,(H2,23,24,27,30)