ethyl 4-[[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]carbamothioylamino]benzoate

Systemtic Name: ethyl 4-[[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]carbamothioylamino]benzoate Openeye Name: ethyl 4-[[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]carbamothioylamino]benzoate CAS Name: 4-[[[[1-[(3-methoxyphenyl)methyl]-4-pyrazolyl]amino]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]carbamothioylamino]benzoate Traditional Name: 4-[(1-m-anisylpyrazol-4-yl)thiocarbamoylamino]benzoic acid ethyl ester Formula: C21H22N4O3S MolecularWeight: 410.48938

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=S)NC2=CN(N=C2)CC3=CC(=CC=C3)OC

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=S)NC2=CN(N=C2)CC3=CC(=CC=C3)OC

InChI

InChI=1S/C21H22N4O3S/c1-3-28-20(26)16-7-9-17(10-8-16)23-21(29)24-18-12-22-25(14-18)13-15-5-4-6-19(11-15)27-2/h4-12,14H,3,13H2,1-2H3,(H2,23,24,29)