3-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]thiourea

• ChemBase ID: 51973
• Molecular Formular: C8H7ClF3N3S
• Molecular Mass: 269.6744896
• Monoisotopic Mass: 269.00013058
• SMILES: NNC(=S)Nc1c(ccc(c1)C(F)(F)F)Cl
• Canonical SMILES: NNC(=S)Nc1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C8H7ClF3N3S/c9-5-2-1-4(8(10,11)12)3-6(5)14-7(16)15-13/h1-3H,13H2,(H2,14,15,16)
• InChIKey: MXGYRNPXMHSZKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]thiourea
• IUPAC Traditional name: 3-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]thiourea
• Synonyms: 4-[2-Chloro-5-(trifluoromethyl)phenyl]-3-thiosemicarbazide; 3-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]thiourea; 4-[2-Chloro-5-(trifluoromethyl)phenyl]-3-thiosemicarbazide 97%

Database IDs

• CAS Number: 206559-51-5
• MDL Number: MFCD00041274
• PubChem SID: 162056736
• PubChem CID: 737507

CALCULATED PROPERTIES

• Acid pKa: 9.184126
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 2.9462872
• LogD (pH = 7.4): 2.9458916
• Log P: 2.9526978
• Molar Refractivity: 62.8512 cm^3
• Polarizability: 22.383076 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156-158°C; 162-164°C
• Hydrophobicity(logP): 3.322

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: null%