4,5-bis(thiophen-2-yl)-2,3-dihydro-1H-imidazole-2-thione

• ChemBase ID: 236539
• Molecular Formular: C11H8N2S3
• Molecular Mass: 264.38962
• Monoisotopic Mass: 263.98496127
• SMILES: c1(c([nH]c(=S)[nH]1)c1sccc1)c1sccc1
• Canonical SMILES: S=c1[nH]c(c([nH]1)c1cccs1)c1cccs1
• InChI: InChI=1S/C11H8N2S3/c14-11-12-9(7-3-1-5-15-7)10(13-11)8-4-2-6-16-8/h1-6H,(H2,12,13,14)
• InChIKey: ODBUBIMVCRYBKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-bis(thiophen-2-yl)-2,3-dihydro-1H-imidazole-2-thione
• IUPAC Traditional name: 4,5-bis(thiophen-2-yl)-1,3-dihydroimidazole-2-thione
• Synonyms: 4,5-dithien-2-yl-1,3-dihydro-2H-imidazole-2-thione

Database IDs

• MDL Number: MFCD06358025
• PubChem SID: 164292449
• PubChem CID: 2513340

CALCULATED PROPERTIES

• Acid pKa: 9.297265
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.9435022
• LogD (pH = 7.4): 2.9385097
• Log P: 2.9435663
• Molar Refractivity: 73.4815 cm^3
• Polarizability: 27.636112 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 293 - 295°C
• Hydrophobicity(logP): 3.402

Product Information

• Purity: 95%