4-phenyl-2,3-dihydro-1H-imidazole-2-thione

• ChemBase ID: 60119
• Molecular Formular: C9H8N2S
• Molecular Mass: 176.23822
• Monoisotopic Mass: 176.04081927
• SMILES: c1[nH]c(=S)[nH]c1c1ccccc1
• Canonical SMILES: S=c1[nH]cc([nH]1)c1ccccc1
• InChI: InChI=1S/C9H8N2S/c12-9-10-6-8(11-9)7-4-2-1-3-5-7/h1-6H,(H2,10,11,12)
• InChIKey: ISOLPDRTYOTMTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-2,3-dihydro-1H-imidazole-2-thione
• IUPAC Traditional name: 4-phenyl-1,3-dihydroimidazole-2-thione
• Synonyms: 4-Phenyl-1,3-dihydro-2H-imidazole-2-thione

Database IDs

• CAS Number: 6857-34-7
• MDL Number: MFCD10586461
• PubChem SID: 162025860
• PubChem CID: 1132611

CALCULATED PROPERTIES

• Acid pKa: 9.80225
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 1.8198789
• LogD (pH = 7.4): 1.8183115
• Log P: 1.819899
• Molar Refractivity: 54.0186 cm^3
• Polarizability: 20.695255 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.648

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%