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

• ChemBase ID: 254455
• Molecular Formular: C7H8N2S
• Molecular Mass: 152.21682
• Monoisotopic Mass: 152.04081927
• SMILES: C1(=NCCN1)c1sccc1
• Canonical SMILES: C1CN=C(N1)c1cccs1
• InChI: InChI=1S/C7H8N2S/c1-2-6(10-5-1)7-8-3-4-9-7/h1-2,5H,3-4H2,(H,8,9)
• InChIKey: WKJSKRCSMISIOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophen-2-yl)-4,5-dihydro-1H-imidazole
• IUPAC Traditional name: 2-(thiophen-2-yl)-4,5-dihydro-1H-imidazole
• Synonyms: 2-thien-2-yl-4,5-dihydro-1H-imidazole

Database IDs

• CAS Number: 45753-18-2
• MDL Number: MFCD09743857
• PubChem SID: 164310365
• PubChem CID: 12333190

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.43705517
• LogD (pH = 7.4): 0.95087624
• Log P: 1.1363562
• Molar Refractivity: 41.9078 cm^3
• Polarizability: 15.642908 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.289

Product Information

• Purity: 95%