3-amino-1-(2,2,2-trifluoroethyl)thiourea

• ChemBase ID: 265524
• Molecular Formular: C3H6F3N3S
• Molecular Mass: 173.1600496
• Monoisotopic Mass: 173.02345287
• SMILES: C(CNC(=S)NN)(F)(F)F
• Canonical SMILES: NNC(=S)NCC(F)(F)F
• InChI: InChI=1S/C3H6F3N3S/c4-3(5,6)1-8-2(10)9-7/h1,7H2,(H2,8,9,10)
• InChIKey: PNDLMDHLOFBFTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(2,2,2-trifluoroethyl)thiourea
• IUPAC Traditional name: 3-amino-1-(2,2,2-trifluoroethyl)thiourea
• Synonyms: 3-amino-1-(2,2,2-trifluoroethyl)thiourea

Database IDs

• MDL Number: MFCD10689812
• PubChem SID: 164321434
• PubChem CID: 33788311

CALCULATED PROPERTIES

• Acid pKa: 13.791691
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 0.39874366
• LogD (pH = 7.4): 0.40821013
• Log P: 0.40833232
• Molar Refractivity: 35.9644 cm^3
• Polarizability: 12.902606 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): -0.883

Product Information

• Purity: 95%