methyl 2-[[4-[(1,5-dimethylpyrazol-4-yl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate

Systemtic Name: methyl 2-[[4-[(1,5-dimethylpyrazol-4-yl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate Openeye Name: methyl 2-[[4-[(1,5-dimethylpyrazol-4-yl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate CAS Name: 2-[[4-[[[(1,5-dimethyl-4-pyrazolyl)amino]-sulfanylidenemethyl]amino]-1-pyrazolyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 2-[[4-[(1,5-dimethylpyrazol-4-yl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate Traditional Name: 2-[[4-[(1,5-dimethylpyrazol-4-yl)thiocarbamoylamino]pyrazol-1-yl]methyl]benzoic acid methyl ester Formula: C18H20N6O2S MolecularWeight: 384.4554

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=NN1C)NC(=S)NC2=CN(N=C2)CC3=CC=CC=C3C(=O)OC

Isomeric SMILES

CC1=C(C=NN1C)NC(=S)NC2=CN(N=C2)CC3=CC=CC=C3C(=O)OC

InChI

InChI=1S/C18H20N6O2S/c1-12-16(9-19-23(12)2)22-18(27)21-14-8-20-24(11-14)10-13-6-4-5-7-15(13)17(25)26-3/h4-9,11H,10H2,1-3H3,(H2,21,22,27)