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

C27H25N3O2S — CID 133181146

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

1-benzyl-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133181146) has the molecular formula C27H25N3O2S and a molecular weight of 455.58 g/mol. Its IUPAC name is 1-benzyl-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-benzyl-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133181146
• Molecular Formula: C27H25N3O2S
• Molecular Weight: 455.58 g/mol
• Exact Mass: 455.17
• IUPAC Name: 1-benzyl-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CCOc1ccc(-c2ccc(C3C(c4ccccn4)NC(=S)N3Cc3ccccc3)o2)cc1
• InChI: InChI=1S/C27H25N3O2S/c1-2-31-21-13-11-20(12-14-21)23-15-16-24(32-23)26-25(22-10-6-7-17-28-22)29-27(33)30(26)18-19-8-4-3-5-9-19/h3-17,25-26H,2,18H2,1H3,(H,29,33)
• InChIKey: RSQWIAXYAYNWIP-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 50.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.58
LogP ≤ 5	5.91
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 1-benzyl-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-benzyl-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133181146) is 1-benzyl-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 1-benzyl-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is CCOc1ccc(-c2ccc(C3C(c4ccccn4)NC(=S)N3Cc3ccccc3)o2)cc1.

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

The InChIKey is RSQWIAXYAYNWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O2S/c1-2-31-21-13-11-20(12-14-21)23-15-16-24(32-23)26-25(22-10-6-7-17-28-22)29-27(33)30(26)18-19-8-4-3-5-9-19/h3-17,25-26H,2,18H2,1H3,(H,29,33).

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

1-benzyl-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 455.58 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133181146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).