2-bromo-4-methylbenzene-1-carbothioamide

• ChemBase ID: 52235
• Molecular Formular: C8H8BrNS
• Molecular Mass: 230.12482
• Monoisotopic Mass: 228.95608226
• SMILES: C(=S)(c1c(cc(cc1)C)Br)N
• Canonical SMILES: Cc1ccc(c(c1)Br)C(=S)N
• InChI: InChI=1S/C8H8BrNS/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H2,10,11)
• InChIKey: WNQWLMFOTBKNTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-methylbenzene-1-carbothioamide
• IUPAC Traditional name: 2-bromo-4-methylbenzenecarbothioamide
• Synonyms: 2-Bromo-4-methylthiobenzamide

Database IDs

• MDL Number: MFCD09025668
• PubChem SID: 162056998
• PubChem CID: 45040715

CALCULATED PROPERTIES

• Acid pKa: 11.214354
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.9959304
• LogD (pH = 7.4): 2.995989
• Log P: 2.9959297
• Molar Refractivity: 55.7913 cm^3
• Polarizability: 21.014671 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%