methyl 3-[(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)carbamothioylamino]benzoate

Systemtic Name: methyl 3-[(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)carbamothioylamino]benzoate Openeye Name: methyl 3-[(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)carbamothioylamino]benzoate CAS Name: 3-[[[(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)amino]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]benzoate Traditional Name: 3-[(3-keto-1,5-dimethyl-2-phenyl-3-pyrazolin-4-yl)thiocarbamoylamino]benzoic acid methyl ester Formula: C20H20N4O3S MolecularWeight: 396.4628

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=S)NC3=CC=CC(=C3)C(=O)OC

Isomeric SMILES

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=S)NC3=CC=CC(=C3)C(=O)OC

InChI

InChI=1S/C20H20N4O3S/c1-13-17(18(25)24(23(13)2)16-10-5-4-6-11-16)22-20(28)21-15-9-7-8-14(12-15)19(26)27-3/h4-12H,1-3H3,(H2,21,22,28)