5-iodo-2,3-dihydro-1H-1,3-benzodiazole-2-thione

• ChemBase ID: 90614
• Molecular Formular: C7H5IN2S
• Molecular Mass: 276.09747
• Monoisotopic Mass: 275.92181717
• SMILES: [nH]1c(=S)[nH]c2c1cc(cc2)I
• Canonical SMILES: Ic1ccc2c(c1)[nH]c(=S)[nH]2
• InChI: InChI=1S/C7H5IN2S/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,(H2,9,10,11)
• InChIKey: RXNKOALQKCIADI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-2,3-dihydro-1H-1,3-benzodiazole-2-thione
• IUPAC Traditional name: 5-iodo-1,3-dihydro-1,3-benzodiazole-2-thione
• Synonyms: 1,3-Dihydro-5-iodo-2-thioxo-2H-benzimidazole; 1,3-Dihydro-5-iodo-2H-benzimidazole-2-thione

Database IDs

• CAS Number: 126174-81-0
• PubChem SID: 162077404
• PubChem CID: 14566147

CALCULATED PROPERTIES

• Acid pKa: 7.9536514
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.9627733
• LogD (pH = 7.4): 2.8592553
• Log P: 2.9642234
• Molar Refractivity: 61.3482 cm^3
• Polarizability: 22.246288 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful