2-bromo-5-methoxybenzene-1-carbothioamide

• ChemBase ID: 257421
• Molecular Formular: C8H8BrNOS
• Molecular Mass: 246.12422
• Monoisotopic Mass: 244.95099688
• SMILES: c1(C(=S)N)c(ccc(c1)OC)Br
• Canonical SMILES: COc1ccc(c(c1)C(=S)N)Br
• InChI: InChI=1S/C8H8BrNOS/c1-11-5-2-3-7(9)6(4-5)8(10)12/h2-4H,1H3,(H2,10,12)
• InChIKey: HJNMFXMNMSKPPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-methoxybenzene-1-carbothioamide
• IUPAC Traditional name: 2-bromo-5-methoxybenzenecarbothioamide
• Synonyms: 2-bromo-5-methoxybenzenecarbothioamide

Database IDs

• MDL Number: MFCD11857769
• PubChem SID: 164313331
• PubChem CID: 39870060

CALCULATED PROPERTIES

• Acid pKa: 10.663711
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3248398
• LogD (pH = 7.4): 2.3250482
• Log P: 2.324837
• Molar Refractivity: 57.2133 cm^3
• Polarizability: 21.818094 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 1.68

Product Information

• Purity: 95%