methyl 3-[(4-tert-butylphenyl)carbonylcarbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate

Systemtic Name: methyl 3-[(4-tert-butylphenyl)carbonylcarbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate Openeye Name: methyl 3-[(4-tert-butylbenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate CAS Name: 3-[[[[(4-tert-butylphenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]-4-(4-methyl-1-piperazinyl)benzoic acid methyl ester IUPAC Name: methyl 3-[(4-tert-butylbenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate Traditional Name: 3-[(4-tert-butylbenzoyl)thiocarbamoylamino]-4-(4-methylpiperazino)benzoic acid methyl ester Formula: C25H32N4O3S MolecularWeight: 468.61158

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H32N4O3S/c1-25(2,3)19-9-6-17(7-10-19)22(30)27-24(33)26-20-16-18(23(31)32-5)8-11-21(20)29-14-12-28(4)13-15-29/h6-11,16H,12-15H2,1-5H3,(H2,26,27,30,33)