5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione

C24H18BrFN4OS — CID 133181841

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

5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione (PubChem CID 133181841) has the molecular formula C24H18BrFN4OS and a molecular weight of 509.40 g/mol. Its IUPAC name is 5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione
• PubChem CID: 133181841
• Molecular Formula: C24H18BrFN4OS
• Molecular Weight: 509.40 g/mol
• Exact Mass: 508.04
• IUPAC Name: 5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione
• SMILES: Fc1ccc(-c2ccc(C3C(c4ccccn4)NC(=S)N3Cc3ccccn3)o2)c(Br)c1
• InChI: InChI=1S/C24H18BrFN4OS/c25-18-13-15(26)7-8-17(18)20-9-10-21(31-20)23-22(19-6-2-4-12-28-19)29-24(32)30(23)14-16-5-1-3-11-27-16/h1-13,22-23H,14H2,(H,29,32)
• InChIKey: USANTOSMIFCANW-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 54.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.40
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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]-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione?

The IUPAC name of 5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione (CID 133181841) is 5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione.

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

The canonical SMILES for 5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione is Fc1ccc(-c2ccc(C3C(c4ccccn4)NC(=S)N3Cc3ccccn3)o2)c(Br)c1.

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

The InChIKey is USANTOSMIFCANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrFN4OS/c25-18-13-15(26)7-8-17(18)20-9-10-21(31-20)23-22(19-6-2-4-12-28-19)29-24(32)30(23)14-16-5-1-3-11-27-16/h1-13,22-23H,14H2,(H,29,32).

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

5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione has a molecular weight of 509.40 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione is sourced from PubChem (CID 133181841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).