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

Systemtic Name: methyl 2-[[3,5-dimethyl-4-[(phenylmethyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate Openeye Name: methyl 2-[[4-(benzylcarbamothioylamino)-3,5-dimethyl-pyrazol-1-yl]methyl]benzoate CAS Name: 2-[[3,5-dimethyl-4-[[[(phenylmethyl)amino]-sulfanylidenemethyl]amino]-1-pyrazolyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 2-[[4-(benzylcarbamothioylamino)-3,5-dimethylpyrazol-1-yl]methyl]benzoate Traditional Name: 2-[[4-(benzylthiocarbamoylamino)-3,5-dimethyl-pyrazol-1-yl]methyl]benzoic acid methyl ester Formula: C22H24N4O2S MolecularWeight: 408.51656

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NN1CC2=CC=CC=C2C(=O)OC)C)NC(=S)NCC3=CC=CC=C3

Isomeric SMILES

CC1=C(C(=NN1CC2=CC=CC=C2C(=O)OC)C)NC(=S)NCC3=CC=CC=C3

InChI

InChI=1S/C22H24N4O2S/c1-15-20(24-22(29)23-13-17-9-5-4-6-10-17)16(2)26(25-15)14-18-11-7-8-12-19(18)21(27)28-3/h4-12H,13-14H2,1-3H3,(H2,23,24,29)