5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-(4-ethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C26H21BrFN3OS — CID 133158677

About 5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-(4-ethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione

5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-(4-ethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133158677) has the molecular formula C26H21BrFN3OS and a molecular weight of 522.44 g/mol. Its IUPAC name is 5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-(4-ethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-(4-ethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133158677
• Molecular Formula: C26H21BrFN3OS
• Molecular Weight: 522.44 g/mol
• Exact Mass: 521.06
• IUPAC Name: 5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-(4-ethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CCc1ccc(N2C(=S)NC(c3ccccn3)C2c2ccc(-c3ccc(F)cc3Br)o2)cc1
• InChI: InChI=1S/C26H21BrFN3OS/c1-2-16-6-9-18(10-7-16)31-25(24(30-26(31)33)21-5-3-4-14-29-21)23-13-12-22(32-23)19-11-8-17(28)15-20(19)27/h3-15,24-25H,2H2,1H3,(H,30,33)
• InChIKey: UAOUQMGVZPLEIF-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 41.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.44
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-(4-ethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-(4-ethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133158677) is 5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-(4-ethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-(4-ethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-(4-ethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione is CCc1ccc(N2C(=S)NC(c3ccccn3)C2c2ccc(-c3ccc(F)cc3Br)o2)cc1.

What is the InChIKey of 5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-(4-ethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is UAOUQMGVZPLEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrFN3OS/c1-2-16-6-9-18(10-7-16)31-25(24(30-26(31)33)21-5-3-4-14-29-21)23-13-12-22(32-23)19-11-8-17(28)15-20(19)27/h3-15,24-25H,2H2,1H3,(H,30,33).

What are the key properties of 5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-(4-ethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-(4-ethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 522.44 g/mol, XLogP of 6.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-(4-ethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133158677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).