(pentafluorophenyl)thiourea

• ChemBase ID: 52177
• Molecular Formular: C7H3F5N2S
• Molecular Mass: 242.169136
• Monoisotopic Mass: 241.99371021
• SMILES: N(C(=S)N)c1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: NC(=S)Nc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C7H3F5N2S/c8-1-2(9)4(11)6(14-7(13)15)5(12)3(1)10/h(H3,13,14,15)
• InChIKey: YKRHDLIKBWNPJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (pentafluorophenyl)thiourea
• IUPAC Traditional name: pentafluorophenylthiourea
• Synonyms: 1-Pentafluorophenyl-2-thiourea; 1-(Pentafluorophenyl)-2-thiourea; N-(Pentafluorophenyl)thiourea 97%

Database IDs

• CAS Number: 715-60-6
• MDL Number: MFCD00041149
• PubChem SID: 162056940
• PubChem CID: 2775994

CALCULATED PROPERTIES

• Acid pKa: 8.740657
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.4805522
• LogD (pH = 7.4): 2.4623938
• Log P: 2.48079
• Molar Refractivity: 48.6706 cm^3
• Polarizability: 16.8683 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151-153°C; 156-158°C

Safety Information

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