3-iodobenzene-1-carbothioamide

• ChemBase ID: 52229
• Molecular Formular: C7H6INS
• Molecular Mass: 263.09871
• Monoisotopic Mass: 262.9265682
• SMILES: C(=S)(c1cc(ccc1)I)N
• Canonical SMILES: Ic1cccc(c1)C(=S)N
• InChI: InChI=1S/C7H6INS/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10)
• InChIKey: AKDKWPJNKCULKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodobenzene-1-carbothioamide
• IUPAC Traditional name: 3-iodobenzenecarbothioamide
• Synonyms: 3-Iodothiobenzamide

Database IDs

• CAS Number: 106748-26-9
• MDL Number: MFCD04973317
• PubChem SID: 162056992
• PubChem CID: 2759375

CALCULATED PROPERTIES

• Acid pKa: 12.320999
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.6427002
• LogD (pH = 7.4): 2.6427047
• Log P: 2.6427002
• Molar Refractivity: 56.4898 cm^3
• Polarizability: 21.592808 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%