ethyl 4-[[3-[(4-bromanyl-3,5-dimethyl-pyrazol-1-yl)methyl]phenyl]carbamothioylamino]benzoate

Systemtic Name: ethyl 4-[[3-[(4-bromanyl-3,5-dimethyl-pyrazol-1-yl)methyl]phenyl]carbamothioylamino]benzoate Openeye Name: ethyl 4-[[3-[(4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl]phenyl]carbamothioylamino]benzoate CAS Name: 4-[[[3-[(4-bromo-3,5-dimethyl-1-pyrazolyl)methyl]anilino]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]carbamothioylamino]benzoate Traditional Name: 4-[[3-[(4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl]phenyl]thiocarbamoylamino]benzoic acid ethyl ester Formula: C22H23BrN4O2S MolecularWeight: 487.41262

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H23BrN4O2S/c1-4-29-21(28)17-8-10-18(11-9-17)24-22(30)25-19-7-5-6-16(12-19)13-27-15(3)20(23)14(2)26-27/h5-12H,4,13H2,1-3H3,(H2,24,25,30)