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

Systemtic Name: methyl 2-[[3,5-dimethyl-4-(phenethylcarbamothioylamino)pyrazol-1-yl]methyl]benzoate Openeye Name: methyl 2-[[3,5-dimethyl-4-(phenethylcarbamothioylamino)pyrazol-1-yl]methyl]benzoate CAS Name: 2-[[3,5-dimethyl-4-[[(phenethylamino)-sulfanylidenemethyl]amino]-1-pyrazolyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 2-[[3,5-dimethyl-4-(phenethylcarbamothioylamino)pyrazol-1-yl]methyl]benzoate Traditional Name: 2-[[3,5-dimethyl-4-(phenethylthiocarbamoylamino)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)NCCC3=CC=CC=C3

Isomeric SMILES

CC1=C(C(=NN1CC2=CC=CC=C2C(=O)OC)C)NC(=S)NCCC3=CC=CC=C3

InChI

InChI=1S/C23H26N4O2S/c1-16-21(25-23(30)24-14-13-18-9-5-4-6-10-18)17(2)27(26-16)15-19-11-7-8-12-20(19)22(28)29-3/h4-12H,13-15H2,1-3H3,(H2,24,25,30)