5-bromo-2,3-dihydro-1H-1,3-benzodiazole-2-thione

• ChemBase ID: 810715
• Molecular Formular: C7H5BrN2S
• Molecular Mass: 229.097
• Monoisotopic Mass: 227.93568117
• SMILES: c12[nH]c(=S)[nH]c1cc(cc2)Br
• Canonical SMILES: Brc1ccc2c(c1)[nH]c(=S)[nH]2
• InChI: InChI=1S/C7H5BrN2S/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,(H2,9,10,11)
• InChIKey: HZTQEFLQSTYJSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2,3-dihydro-1H-1,3-benzodiazole-2-thione
• IUPAC Traditional name: 5-bromo-1,3-dihydro-1,3-benzodiazole-2-thione
• Synonyms: 5-BROMO-1,3-DIHYDRO-2H-BENZIMIDAZOL-2-THIONE

Database IDs

• CAS Number: 68468-39-3

CALCULATED PROPERTIES

• Acid pKa: 7.970056
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.8026352
• LogD (pH = 7.4): 2.702554
• Log P: 2.8040316
• Molar Refractivity: 55.6085 cm^3
• Polarizability: 19.904903 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%