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

Systemtic Name: butyl 4-[[4-[(4-bromanylpyrazol-1-yl)methyl]phenyl]carbonylcarbamothioylamino]benzoate Openeye Name: butyl 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 butyl ester IUPAC Name: butyl 4-[[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]carbamothioylamino]benzoate Traditional Name: 4-[[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]thiocarbamoylamino]benzoic acid butyl ester Formula: C23H23BrN4O3S MolecularWeight: 515.42272

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H23BrN4O3S/c1-2-3-12-31-22(30)18-8-10-20(11-9-18)26-23(32)27-21(29)17-6-4-16(5-7-17)14-28-15-19(24)13-25-28/h4-11,13,15H,2-3,12,14H2,1H3,(H2,26,27,29,32)