5-[5-(4-fluorophenyl)furan-2-yl]-1-[4-(4-methoxyphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione

C31H24FN3O3S — CID 133183970

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

5-[5-(4-fluorophenyl)furan-2-yl]-1-[4-(4-methoxyphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133183970) has the molecular formula C31H24FN3O3S and a molecular weight of 537.62 g/mol. Its IUPAC name is 5-[5-(4-fluorophenyl)furan-2-yl]-1-[4-(4-methoxyphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[5-(4-fluorophenyl)furan-2-yl]-1-[4-(4-methoxyphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133183970
• Molecular Formula: C31H24FN3O3S
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.15
• IUPAC Name: 5-[5-(4-fluorophenyl)furan-2-yl]-1-[4-(4-methoxyphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1ccc(Oc2ccc(N3C(=S)NC(c4ccccn4)C3c3ccc(-c4ccc(F)cc4)o3)cc2)cc1
• InChI: InChI=1S/C31H24FN3O3S/c1-36-23-13-15-25(16-14-23)37-24-11-9-22(10-12-24)35-30(29(34-31(35)39)26-4-2-3-19-33-26)28-18-17-27(38-28)20-5-7-21(32)8-6-20/h2-19,29-30H,1H3,(H,34,39)
• InChIKey: YORVPBWBCZCUIK-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 59.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(4-methoxyphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[5-(4-fluorophenyl)furan-2-yl]-1-[4-(4-methoxyphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133183970) is 5-[5-(4-fluorophenyl)furan-2-yl]-1-[4-(4-methoxyphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-[5-(4-fluorophenyl)furan-2-yl]-1-[4-(4-methoxyphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione is COc1ccc(Oc2ccc(N3C(=S)NC(c4ccccn4)C3c3ccc(-c4ccc(F)cc4)o3)cc2)cc1.

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

The InChIKey is YORVPBWBCZCUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24FN3O3S/c1-36-23-13-15-25(16-14-23)37-24-11-9-22(10-12-24)35-30(29(34-31(35)39)26-4-2-3-19-33-26)28-18-17-27(38-28)20-5-7-21(32)8-6-20/h2-19,29-30H,1H3,(H,34,39).

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

5-[5-(4-fluorophenyl)furan-2-yl]-1-[4-(4-methoxyphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 537.62 g/mol, XLogP of 7.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(4-fluorophenyl)furan-2-yl]-1-[4-(4-methoxyphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133183970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).