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

Systemtic Name: methyl 2-[[3,5-dimethyl-4-(phenylcarbamothioylamino)pyrazol-1-yl]methyl]benzoate Openeye Name: methyl 2-[[3,5-dimethyl-4-(phenylcarbamothioylamino)pyrazol-1-yl]methyl]benzoate CAS Name: 2-[[4-[[anilino(sulfanylidene)methyl]amino]-3,5-dimethyl-1-pyrazolyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 2-[[3,5-dimethyl-4-(phenylcarbamothioylamino)pyrazol-1-yl]methyl]benzoate Traditional Name: 2-[[3,5-dimethyl-4-(phenylthiocarbamoylamino)pyrazol-1-yl]methyl]benzoic acid methyl ester Formula: C21H22N4O2S MolecularWeight: 394.48998

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NN1CC2=CC=CC=C2C(=O)OC)C)NC(=S)NC3=CC=CC=C3

Isomeric SMILES

CC1=C(C(=NN1CC2=CC=CC=C2C(=O)OC)C)NC(=S)NC3=CC=CC=C3

InChI

InChI=1S/C21H22N4O2S/c1-14-19(23-21(28)22-17-10-5-4-6-11-17)15(2)25(24-14)13-16-9-7-8-12-18(16)20(26)27-3/h4-12H,13H2,1-3H3,(H2,22,23,28)