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

• ChemBase ID: 154769
• Molecular Formular: C15H12N2S
• Molecular Mass: 252.33418
• Monoisotopic Mass: 252.07211939
• SMILES: c1ccc(cc1)c1cn(c(=S)[nH]1)c1ccccc1
• Canonical SMILES: S=c1[nH]c(cn1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C15H12N2S/c18-15-16-14(12-7-3-1-4-8-12)11-17(15)13-9-5-2-6-10-13/h1-11H,(H,16,18)
• InChIKey: QKOAQVKXZJFMET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diphenyl-2,3-dihydro-1H-imidazole-2-thione
• IUPAC Traditional name: 1,4-diphenyl-3H-imidazole-2-thione
• Synonyms: 1,3-Dihydro-1,4-diphenyl-2H-imidazole-2-thione; KRM-III

Database IDs

• CAS Number: 79220-94-3
• MDL Number: MFCD02712628
• PubChem SID: 162248907
• PubChem CID: 736689

CALCULATED PROPERTIES

• Acid pKa: 9.390583
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.7014818
• LogD (pH = 7.4): 3.6974514
• Log P: 3.7015336
• Molar Refractivity: 78.6929 cm^3
• Polarizability: 30.328852 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble ≥20 mg/mL
• Apperance: light yellow to light tan powder

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C15H12N2S

DETAILS

Sigma Aldrich - K3519

Biochem/physiol Actions
KRM-III is an inhibitor of T cell antigen receptor (TCR), an inhibitor of phorbol myristate acetate (PMA) /ionomycin-induced nuclear factor of activated T cells (NFAT) activation and T cell proliferation.