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

Systemtic Name: methyl 4-[(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)carbamothioylamino]butanoate Openeye Name: methyl 4-[(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)carbamothioylamino]butanoate CAS Name: 4-[[[(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)amino]-sulfanylidenemethyl]amino]butanoic acid methyl ester IUPAC Name: methyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]butanoate Traditional Name: 4-[(3-keto-1,5-dimethyl-2-phenyl-3-pyrazolin-4-yl)thiocarbamoylamino]butyric acid methyl ester Formula: C17H22N4O3S MolecularWeight: 362.44658

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H22N4O3S/c1-12-15(19-17(25)18-11-7-10-14(22)24-3)16(23)21(20(12)2)13-8-5-4-6-9-13/h4-6,8-9H,7,10-11H2,1-3H3,(H2,18,19,25)