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

Systemtic Name: methyl 2-[[3,5-dimethyl-4-(1-phenylethylcarbamothioylamino)pyrazol-1-yl]methyl]benzoate Openeye Name: methyl 2-[[3,5-dimethyl-4-(1-phenylethylcarbamothioylamino)pyrazol-1-yl]methyl]benzoate CAS Name: 2-[[3,5-dimethyl-4-[[(1-phenylethylamino)-sulfanylidenemethyl]amino]-1-pyrazolyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 2-[[3,5-dimethyl-4-(1-phenylethylcarbamothioylamino)pyrazol-1-yl]methyl]benzoate Traditional Name: 2-[[3,5-dimethyl-4-(1-phenylethylthiocarbamoylamino)pyrazol-1-yl]methyl]benzoic acid methyl ester Formula: C23H26N4O2S MolecularWeight: 422.54314

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NN1CC2=CC=CC=C2C(=O)OC)C)NC(=S)NC(C)C3=CC=CC=C3

Isomeric SMILES

CC1=C(C(=NN1CC2=CC=CC=C2C(=O)OC)C)NC(=S)NC(C)C3=CC=CC=C3

InChI

InChI=1S/C23H26N4O2S/c1-15(18-10-6-5-7-11-18)24-23(30)25-21-16(2)26-27(17(21)3)14-19-12-8-9-13-20(19)22(28)29-4/h5-13,15H,14H2,1-4H3,(H2,24,25,30)