(3-fluoro-4-methoxyphenyl)thiourea

• ChemBase ID: 268857
• Molecular Formular: C8H9FN2OS
• Molecular Mass: 200.2332632
• Monoisotopic Mass: 200.04196214
• SMILES: C(=S)(Nc1cc(c(cc1)OC)F)N
• Canonical SMILES: COc1ccc(cc1F)NC(=S)N
• InChI: InChI=1S/C8H9FN2OS/c1-12-7-3-2-5(4-6(7)9)11-8(10)13/h2-4H,1H3,(H3,10,11,13)
• InChIKey: HZFJWZZVBHYNSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-fluoro-4-methoxyphenyl)thiourea
• IUPAC Traditional name: 3-fluoro-4-methoxyphenylthiourea
• Synonyms: (3-fluoro-4-methoxyphenyl)thiourea

Database IDs

• MDL Number: MFCD12168837
• PubChem SID: 164324767
• PubChem CID: 43380854

CALCULATED PROPERTIES

• Acid pKa: 9.314316
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.7522476
• LogD (pH = 7.4): 1.7473164
• Log P: 1.7523109
• Molar Refractivity: 54.2682 cm^3
• Polarizability: 20.061327 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.016

Product Information

• Purity: 95%