ethyl 4-[[3-[(4-bromanylpyrazol-1-yl)methyl]phenyl]carbamothioylamino]benzoate

Systemtic Name: ethyl 4-[[3-[(4-bromanylpyrazol-1-yl)methyl]phenyl]carbamothioylamino]benzoate Openeye Name: ethyl 4-[[3-[(4-bromopyrazol-1-yl)methyl]phenyl]carbamothioylamino]benzoate CAS Name: 4-[[[3-[(4-bromo-1-pyrazolyl)methyl]anilino]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[3-[(4-bromopyrazol-1-yl)methyl]phenyl]carbamothioylamino]benzoate Traditional Name: 4-[[3-[(4-bromopyrazol-1-yl)methyl]phenyl]thiocarbamoylamino]benzoic acid ethyl ester Formula: C20H19BrN4O2S MolecularWeight: 459.35946

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=S)NC2=CC=CC(=C2)CN3C=C(C=N3)Br

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=S)NC2=CC=CC(=C2)CN3C=C(C=N3)Br

InChI

InChI=1S/C20H19BrN4O2S/c1-2-27-19(26)15-6-8-17(9-7-15)23-20(28)24-18-5-3-4-14(10-18)12-25-13-16(21)11-22-25/h3-11,13H,2,12H2,1H3,(H2,23,24,28)