(2,2,2-trifluoroethyl)thiourea

• ChemBase ID: 261044
• Molecular Formular: C3H5F3N2S
• Molecular Mass: 158.1454096
• Monoisotopic Mass: 158.01255383
• SMILES: C(CNC(=S)N)(F)(F)F
• Canonical SMILES: NC(=S)NCC(F)(F)F
• InChI: InChI=1S/C3H5F3N2S/c4-3(5,6)1-8-2(7)9/h1H2,(H3,7,8,9)
• InChIKey: OMUMOOLRHXALLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,2,2-trifluoroethyl)thiourea
• IUPAC Traditional name: 2,2,2-trifluoroethylthiourea
• Synonyms: (2,2,2-trifluoroethyl)thiourea

Database IDs

• MDL Number: MFCD10691447
• PubChem SID: 164316954
• PubChem CID: 20202812

CALCULATED PROPERTIES

• Molar Refractivity: 31.4803 cm^3
• Polarizability: 11.479637 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.976716
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 0.70480794
• LogD (pH = 7.4): 0.7048078
• Log P: 0.704808

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 0.099

Product Information

• Purity: 95%