5-[5-(4-fluorophenyl)furan-2-yl]-1-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione

C26H22FN3O2S — CID 133181315

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

5-[5-(4-fluorophenyl)furan-2-yl]-1-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133181315) has the molecular formula C26H22FN3O2S and a molecular weight of 459.55 g/mol. Its IUPAC name is 5-[5-(4-fluorophenyl)furan-2-yl]-1-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[5-(4-fluorophenyl)furan-2-yl]-1-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133181315
• Molecular Formula: C26H22FN3O2S
• Molecular Weight: 459.55 g/mol
• Exact Mass: 459.14
• IUPAC Name: 5-[5-(4-fluorophenyl)furan-2-yl]-1-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1ccc(CN2C(=S)NC(c3ccccn3)C2c2ccc(-c3ccc(F)cc3)o2)cc1
• InChI: InChI=1S/C26H22FN3O2S/c1-31-20-11-5-17(6-12-20)16-30-25(24(29-26(30)33)21-4-2-3-15-28-21)23-14-13-22(32-23)18-7-9-19(27)10-8-18/h2-15,24-25H,16H2,1H3,(H,29,33)
• InChIKey: XABUGZJEIDKUHF-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 50.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.55
LogP ≤ 5	5.66
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-(4-fluorophenyl)furan-2-yl]-1-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[5-(4-fluorophenyl)furan-2-yl]-1-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133181315) is 5-[5-(4-fluorophenyl)furan-2-yl]-1-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-[5-(4-fluorophenyl)furan-2-yl]-1-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione is COc1ccc(CN2C(=S)NC(c3ccccn3)C2c2ccc(-c3ccc(F)cc3)o2)cc1.

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

The InChIKey is XABUGZJEIDKUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O2S/c1-31-20-11-5-17(6-12-20)16-30-25(24(29-26(30)33)21-4-2-3-15-28-21)23-14-13-22(32-23)18-7-9-19(27)10-8-18/h2-15,24-25H,16H2,1H3,(H,29,33).

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

5-[5-(4-fluorophenyl)furan-2-yl]-1-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 459.55 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(4-fluorophenyl)furan-2-yl]-1-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133181315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).