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

Systemtic Name: methyl 4-[[(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)carbamothioylamino]methyl]benzoate Openeye Name: methyl 4-[[(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)carbamothioylamino]methyl]benzoate CAS Name: 4-[[[[(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)amino]-sulfanylidenemethyl]amino]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]methyl]benzoate Traditional Name: 4-[[(3-keto-1,5-dimethyl-2-phenyl-3-pyrazolin-4-yl)thiocarbamoylamino]methyl]benzoic acid methyl ester Formula: C21H22N4O3S MolecularWeight: 410.48938

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=S)NCC3=CC=C(C=C3)C(=O)OC

Isomeric SMILES

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=S)NCC3=CC=C(C=C3)C(=O)OC

InChI

InChI=1S/C21H22N4O3S/c1-14-18(19(26)25(24(14)2)17-7-5-4-6-8-17)23-21(29)22-13-15-9-11-16(12-10-15)20(27)28-3/h4-12H,13H2,1-3H3,(H2,22,23,29)