5-[5-(4-ethoxyphenyl)furan-2-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione

C33H29N3O3S — CID 133183799

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

5-[5-(4-ethoxyphenyl)furan-2-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133183799) has the molecular formula C33H29N3O3S and a molecular weight of 547.68 g/mol. Its IUPAC name is 5-[5-(4-ethoxyphenyl)furan-2-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[5-(4-ethoxyphenyl)furan-2-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133183799
• Molecular Formula: C33H29N3O3S
• Molecular Weight: 547.68 g/mol
• Exact Mass: 547.19
• IUPAC Name: 5-[5-(4-ethoxyphenyl)furan-2-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CCOc1ccc(-c2ccc(C3C(c4ccccn4)NC(=S)N3c3ccc(Oc4ccc(C)cc4)cc3)o2)cc1
• InChI: InChI=1S/C33H29N3O3S/c1-3-37-25-15-9-23(10-16-25)29-19-20-30(39-29)32-31(28-6-4-5-21-34-28)35-33(40)36(32)24-11-17-27(18-12-24)38-26-13-7-22(2)8-14-26/h4-21,31-32H,3H2,1-2H3,(H,35,40)
• InChIKey: XXKHNAACMPJLBU-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 59.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.68
LogP ≤ 5	8.02
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-ethoxyphenyl)furan-2-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[5-(4-ethoxyphenyl)furan-2-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133183799) is 5-[5-(4-ethoxyphenyl)furan-2-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-[5-(4-ethoxyphenyl)furan-2-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione is CCOc1ccc(-c2ccc(C3C(c4ccccn4)NC(=S)N3c3ccc(Oc4ccc(C)cc4)cc3)o2)cc1.

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

The InChIKey is XXKHNAACMPJLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O3S/c1-3-37-25-15-9-23(10-16-25)29-19-20-30(39-29)32-31(28-6-4-5-21-34-28)35-33(40)36(32)24-11-17-27(18-12-24)38-26-13-7-22(2)8-14-26/h4-21,31-32H,3H2,1-2H3,(H,35,40).

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

5-[5-(4-ethoxyphenyl)furan-2-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 547.68 g/mol, XLogP of 8.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(4-ethoxyphenyl)furan-2-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133183799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).