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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=S)NC2=C(N(N(C2=O)C3=CC=CC=C3)C)C

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=S)NC2=C(N(N(C2=O)C3=CC=CC=C3)C)C

InChI

InChI=1S/C21H22N4O3S/c1-4-28-20(27)15-10-12-16(13-11-15)22-21(29)23-18-14(2)24(3)25(19(18)26)17-8-6-5-7-9-17/h5-13H,4H2,1-3H3,(H2,22,23,29)