[(4-fluorophenyl)methyl]thiourea

• ChemBase ID: 250558
• Molecular Formular: C8H9FN2S
• Molecular Mass: 184.2338632
• Monoisotopic Mass: 184.04704752
• SMILES: C(=S)(NCc1ccc(F)cc1)N
• Canonical SMILES: NC(=S)NCc1ccc(cc1)F
• InChI: InChI=1S/C8H9FN2S/c9-7-3-1-6(2-4-7)5-11-8(10)12/h1-4H,5H2,(H3,10,11,12)
• InChIKey: UZJXXZZIIAZHAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-fluorophenyl)methyl]thiourea
• IUPAC Traditional name: (4-fluorophenyl)methylthiourea
• Synonyms: N-(4-fluorobenzyl)thiourea

Database IDs

• CAS Number: 405-74-3
• MDL Number: MFCD01312899
• PubChem SID: 164306468
• PubChem CID: 2826107

CALCULATED PROPERTIES

• Acid pKa: 14.063904
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 1.6168867
• LogD (pH = 7.4): 1.6168867
• Log P: 1.6168869
• Molar Refractivity: 50.8592 cm^3
• Polarizability: 19.365223 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 1.217

Product Information

• Purity: 95%