methyl 2-[[4-[[1-(phenylmethyl)pyrazol-4-yl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate

Systemtic Name: methyl 2-[[4-[[1-(phenylmethyl)pyrazol-4-yl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate Openeye Name: methyl 2-[[4-[(1-benzylpyrazol-4-yl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate CAS Name: 2-[[4-[[[[1-(phenylmethyl)-4-pyrazolyl]amino]-sulfanylidenemethyl]amino]-1-pyrazolyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 2-[[4-[(1-benzylpyrazol-4-yl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate Traditional Name: 2-[[4-[(1-benzylpyrazol-4-yl)thiocarbamoylamino]pyrazol-1-yl]methyl]benzoic acid methyl ester Formula: C23H22N6O2S MolecularWeight: 446.52478

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC=C1CN2C=C(C=N2)NC(=S)NC3=CN(N=C3)CC4=CC=CC=C4

Isomeric SMILES

COC(=O)C1=CC=CC=C1CN2C=C(C=N2)NC(=S)NC3=CN(N=C3)CC4=CC=CC=C4

InChI

InChI=1S/C23H22N6O2S/c1-31-22(30)21-10-6-5-9-18(21)14-29-16-20(12-25-29)27-23(32)26-19-11-24-28(15-19)13-17-7-3-2-4-8-17/h2-12,15-16H,13-14H2,1H3,(H2,26,27,32)