4-iodobenzene-1-carbothioamide

• ChemBase ID: 52469
• Molecular Formular: C7H6INS
• Molecular Mass: 263.09871
• Monoisotopic Mass: 262.9265682
• SMILES: C(=S)(c1ccc(cc1)I)N
• Canonical SMILES: NC(=S)c1ccc(cc1)I
• InChI: InChI=1S/C7H6INS/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H2,9,10)
• InChIKey: WQESRYYEDILNNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodobenzene-1-carbothioamide
• IUPAC Traditional name: 4-iodobenzenecarbothioamide
• Synonyms: 4-Iodothiobenzamide

Database IDs

• MDL Number: MFCD09025700
• PubChem SID: 162057232
• PubChem CID: 23279242

CALCULATED PROPERTIES

• Acid pKa: 12.449496
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.6427002
• LogD (pH = 7.4): 2.6427035
• Log P: 2.6427002
• Molar Refractivity: 56.4898 cm^3
• Polarizability: 21.592546 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164-165°C (dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%