1-(4-ethoxyphenyl)-5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

C30H32N4OS — CID 133156164

About 1-(4-ethoxyphenyl)-5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

1-(4-ethoxyphenyl)-5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133156164) has the molecular formula C30H32N4OS and a molecular weight of 496.68 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-(4-ethoxyphenyl)-5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133156164
• Molecular Formula: C30H32N4OS
• Molecular Weight: 496.68 g/mol
• Exact Mass: 496.23
• IUPAC Name: 1-(4-ethoxyphenyl)-5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CCOc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3ccccc3CC)c2C)cc1
• InChI: InChI=1S/C30H32N4OS/c1-5-22-11-7-8-13-27(22)33-20(3)19-25(21(33)4)29-28(26-12-9-10-18-31-26)32-30(36)34(29)23-14-16-24(17-15-23)35-6-2/h7-19,28-29H,5-6H2,1-4H3,(H,32,36)
• InChIKey: OKMONYKDGJWUMV-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.68
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-(4-ethoxyphenyl)-5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133156164) is 1-(4-ethoxyphenyl)-5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 1-(4-ethoxyphenyl)-5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 1-(4-ethoxyphenyl)-5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is CCOc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3ccccc3CC)c2C)cc1.

What is the InChIKey of 1-(4-ethoxyphenyl)-5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is OKMONYKDGJWUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4OS/c1-5-22-11-7-8-13-27(22)33-20(3)19-25(21(33)4)29-28(26-12-9-10-18-31-26)32-30(36)34(29)23-14-16-24(17-15-23)35-6-2/h7-19,28-29H,5-6H2,1-4H3,(H,32,36).

What are the key properties of 1-(4-ethoxyphenyl)-5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

1-(4-ethoxyphenyl)-5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 496.68 g/mol, XLogP of 6.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-ethoxyphenyl)-5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133156164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).