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

Systemtic Name: methyl 4-(4-methylpiperazin-1-yl)-3-[[4-(2-methylpropoxy)phenyl]carbonylcarbamothioylamino]benzoate Openeye Name: methyl 3-[(4-isobutoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate CAS Name: 4-(4-methyl-1-piperazinyl)-3-[[[[[4-(2-methylpropoxy)phenyl]-oxomethyl]amino]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-(4-methylpiperazin-1-yl)-3-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate Traditional Name: 3-[(4-isobutoxybenzoyl)thiocarbamoylamino]-4-(4-methylpiperazino)benzoic acid methyl ester Formula: C25H32N4O4S MolecularWeight: 484.61098

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)COC1=CC=C(C=C1)C(=O)NC(=S)NC2=C(C=CC(=C2)C(=O)OC)N3CCN(CC3)C

Isomeric SMILES

CC(C)COC1=CC=C(C=C1)C(=O)NC(=S)NC2=C(C=CC(=C2)C(=O)OC)N3CCN(CC3)C

InChI

InChI=1S/C25H32N4O4S/c1-17(2)16-33-20-8-5-18(6-9-20)23(30)27-25(34)26-21-15-19(24(31)32-4)7-10-22(21)29-13-11-28(3)12-14-29/h5-10,15,17H,11-14,16H2,1-4H3,(H2,26,27,30,34)