methyl 5-[(2,4-dimethylphenyl)carbamothioylamino]-1-(phenylcarbonyl)pyrazole-4-carboxylate

Systemtic Name: methyl 5-[(2,4-dimethylphenyl)carbamothioylamino]-1-(phenylcarbonyl)pyrazole-4-carboxylate Openeye Name: methyl 1-benzoyl-5-[(2,4-dimethylphenyl)carbamothioylamino]pyrazole-4-carboxylate CAS Name: 1-benzoyl-5-[[(2,4-dimethylanilino)-sulfanylidenemethyl]amino]-4-pyrazolecarboxylic acid methyl ester IUPAC Name: methyl 1-benzoyl-5-[(2,4-dimethylphenyl)carbamothioylamino]pyrazole-4-carboxylate Traditional Name: 1-benzoyl-5-[(2,4-dimethylphenyl)thiocarbamoylamino]pyrazole-4-carboxylic acid methyl ester Formula: C21H20N4O3S MolecularWeight: 408.4735

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)NC(=S)NC2=C(C=NN2C(=O)C3=CC=CC=C3)C(=O)OC)C

Isomeric SMILES

CC1=CC(=C(C=C1)NC(=S)NC2=C(C=NN2C(=O)C3=CC=CC=C3)C(=O)OC)C

InChI

InChI=1S/C21H20N4O3S/c1-13-9-10-17(14(2)11-13)23-21(29)24-18-16(20(27)28-3)12-22-25(18)19(26)15-7-5-4-6-8-15/h4-12H,1-3H3,(H2,23,24,29)