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

Systemtic Name: methyl 3-[(2-methylphenyl)carbonylcarbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate Openeye Name: methyl 3-[(2-methylbenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate CAS Name: 3-[[[[(2-methylphenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]-4-(4-methyl-1-piperazinyl)benzoic acid methyl ester IUPAC Name: methyl 3-[(2-methylbenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate Traditional Name: 4-(4-methylpiperazino)-3-(o-toluoylthiocarbamoylamino)benzoic acid methyl ester Formula: C22H26N4O3S MolecularWeight: 426.53184

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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)C

Isomeric SMILES

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

InChI

InChI=1S/C22H26N4O3S/c1-15-6-4-5-7-17(15)20(27)24-22(30)23-18-14-16(21(28)29-3)8-9-19(18)26-12-10-25(2)11-13-26/h4-9,14H,10-13H2,1-3H3,(H2,23,24,27,30)