5-bromo-2-methoxybenzene-1-carbothioamide

• ChemBase ID: 234644
• Molecular Formular: C8H8BrNOS
• Molecular Mass: 246.12422
• Monoisotopic Mass: 244.95099688
• SMILES: c1(C(=S)N)c(ccc(c1)Br)OC
• Canonical SMILES: COc1ccc(cc1C(=S)N)Br
• InChI: InChI=1S/C8H8BrNOS/c1-11-7-3-2-5(9)4-6(7)8(10)12/h2-4H,1H3,(H2,10,12)
• InChIKey: DYGLWRWIOCXYPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06335754
• PubChem SID: 164290554
• PubChem CID: 2117535

CALCULATED PROPERTIES

• Acid pKa: 11.348805
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3248377
• LogD (pH = 7.4): 2.3248806
• Log P: 2.324837
• Molar Refractivity: 57.2133 cm^3
• Polarizability: 21.817602 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 2.53

Product Information

• Purity: 95%