methyl 4-[(5-bromanyl-2-fluoranyl-phenyl)methylcarbamothioylamino]benzoate

Systemtic Name: methyl 4-[(5-bromanyl-2-fluoranyl-phenyl)methylcarbamothioylamino]benzoate Openeye Name: methyl 4-[(5-bromo-2-fluoro-phenyl)methylcarbamothioylamino]benzoate CAS Name: 4-[[[(5-bromo-2-fluorophenyl)methylamino]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[(5-bromo-2-fluorophenyl)methylcarbamothioylamino]benzoate Traditional Name: 4-[(5-bromo-2-fluoro-benzyl)thiocarbamoylamino]benzoic acid methyl ester Formula: C16H14BrFN2O2S MolecularWeight: 397.261963

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)NC(=S)NCC2=C(C=CC(=C2)Br)F

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)NC(=S)NCC2=C(C=CC(=C2)Br)F

InChI

InChI=1S/C16H14BrFN2O2S/c1-22-15(21)10-2-5-13(6-3-10)20-16(23)19-9-11-8-12(17)4-7-14(11)18/h2-8H,9H2,1H3,(H2,19,20,23)