[4-(difluoromethoxy)phenyl]thiourea

• ChemBase ID: 117347
• Molecular Formular: C8H8F2N2OS
• Molecular Mass: 218.2237264
• Monoisotopic Mass: 218.03254033
• SMILES: C(=S)(Nc1ccc(OC(F)F)cc1)N
• Canonical SMILES: FC(Oc1ccc(cc1)NC(=S)N)F
• InChI: InChI=1S/C8H8F2N2OS/c9-7(10)13-6-3-1-5(2-4-6)12-8(11)14/h1-4,7H,(H3,11,12,14)
• InChIKey: KEJSKLSCZTWFAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(difluoromethoxy)phenyl]thiourea
• IUPAC Traditional name: 4-(difluoromethoxy)phenylthiourea
• Synonyms: N-[4-(Difluoromethoxy)phenyl]thiourea

Database IDs

• MDL Number: MFCD03476753
• PubChem SID: 162102425
• PubChem CID: 2346851

CALCULATED PROPERTIES

• Acid pKa: 9.548509
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.53633
• LogD (pH = 7.4): 2.5334466
• Log P: 2.5363672
• Molar Refractivity: 54.0607 cm^3
• Polarizability: 19.877903 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.69492

Product Information

• Purity: 95+%