(4-iodophenyl)thiourea

• ChemBase ID: 52132
• Molecular Formular: C7H7IN2S
• Molecular Mass: 278.11335
• Monoisotopic Mass: 277.93746723
• SMILES: N(C(=S)N)c1ccc(cc1)I
• Canonical SMILES: NC(=S)Nc1ccc(cc1)I
• InChI: InChI=1S/C7H7IN2S/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H3,9,10,11)
• InChIKey: USIFVFMNOLGPNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-iodophenyl)thiourea
• IUPAC Traditional name: 4-iodophenylthiourea
• Synonyms: 1-(4-Iodophenyl)-2-thiourea

Database IDs

• CAS Number: 18879-80-6
• MDL Number: MFCD00041183
• PubChem SID: 162056895
• PubChem CID: 963388

CALCULATED PROPERTIES

• Acid pKa: 9.565961
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.696189
• LogD (pH = 7.4): 2.6934187
• Log P: 2.6962247
• Molar Refractivity: 60.9511 cm^3
• Polarizability: 22.948116 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190-192°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false