methyl 4-[[4-[(4-bromanylpyrazol-1-yl)methyl]phenyl]carbonylcarbamothioylamino]benzoate

Systemtic Name: methyl 4-[[4-[(4-bromanylpyrazol-1-yl)methyl]phenyl]carbonylcarbamothioylamino]benzoate Openeye Name: methyl 4-[[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]carbamothioylamino]benzoate CAS Name: 4-[[[[[4-[(4-bromo-1-pyrazolyl)methyl]phenyl]-oxomethyl]amino]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]carbamothioylamino]benzoate Traditional Name: 4-[[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]thiocarbamoylamino]benzoic acid methyl ester Formula: C20H17BrN4O3S MolecularWeight: 473.34298

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)NC(=S)NC(=O)C2=CC=C(C=C2)CN3C=C(C=N3)Br

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)NC(=S)NC(=O)C2=CC=C(C=C2)CN3C=C(C=N3)Br

InChI

InChI=1S/C20H17BrN4O3S/c1-28-19(27)15-6-8-17(9-7-15)23-20(29)24-18(26)14-4-2-13(3-5-14)11-25-12-16(21)10-22-25/h2-10,12H,11H2,1H3,(H2,23,24,26,29)