(2-fluoro-5-methylphenyl)thiourea

• ChemBase ID: 265375
• Molecular Formular: C8H9FN2S
• Molecular Mass: 184.2338632
• Monoisotopic Mass: 184.04704752
• SMILES: C(=S)(Nc1c(ccc(c1)C)F)N
• Canonical SMILES: Cc1cc(NC(=S)N)c(cc1)F
• InChI: InChI=1S/C8H9FN2S/c1-5-2-3-6(9)7(4-5)11-8(10)12/h2-4H,1H3,(H3,10,11,12)
• InChIKey: RRGPZBVVSCBSCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-fluoro-5-methylphenyl)thiourea
• IUPAC Traditional name: 2-fluoro-5-methylphenylthiourea
• Synonyms: (2-fluoro-5-methylphenyl)thiourea

Database IDs

• MDL Number: MFCD11202366
• PubChem SID: 164321285
• PubChem CID: 29067995

CALCULATED PROPERTIES

• Acid pKa: 9.261795
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.4233322
• LogD (pH = 7.4): 2.4177716
• Log P: 2.4234035
• Molar Refractivity: 52.8462 cm^3
• Polarizability: 19.288305 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 1.239

Product Information

• Purity: 95%