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

Systemtic Name: methyl 3-[(3-chloranyl-4-methyl-phenyl)carbonylcarbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate Openeye Name: methyl 3-[(3-chloro-4-methyl-benzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate CAS Name: 3-[[[[(3-chloro-4-methylphenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]-4-(4-methyl-1-piperazinyl)benzoic acid methyl ester IUPAC Name: methyl 3-[(3-chloro-4-methylbenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate Traditional Name: 3-[(3-chloro-4-methyl-benzoyl)thiocarbamoylamino]-4-(4-methylpiperazino)benzoic acid methyl ester Formula: C22H25ClN4O3S MolecularWeight: 460.9769

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H25ClN4O3S/c1-14-4-5-15(12-17(14)23)20(28)25-22(31)24-18-13-16(21(29)30-3)6-7-19(18)27-10-8-26(2)9-11-27/h4-7,12-13H,8-11H2,1-3H3,(H2,24,25,28,31)