4-bromo-2-fluorobenzene-1-carbothioamide

• ChemBase ID: 99498
• Molecular Formular: C7H5BrFNS
• Molecular Mass: 234.0887032
• Monoisotopic Mass: 232.93101039
• SMILES: NC(=S)c1c(cc(cc1)Br)F
• Canonical SMILES: Brc1ccc(c(c1)F)C(=S)N
• InChI: InChI=1S/C7H5BrFNS/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H2,10,11)
• InChIKey: GNDSJPDFKJKCCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-fluorobenzene-1-carbothioamide
• IUPAC Traditional name: 4-bromo-2-fluorobenzenecarbothioamide
• Synonyms: 4-Bromo-2-fluorothiobenzamide

Database IDs

• MDL Number: MFCD08460505
• PubChem SID: 162085763
• PubChem CID: 26941395

CALCULATED PROPERTIES

• Acid pKa: 10.569289
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.6252136
• LogD (pH = 7.4): 2.6254725
• Log P: 2.6252103
• Molar Refractivity: 50.9665 cm^3
• Polarizability: 19.064503 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant