1-(4-ethoxyphenyl)-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

C31H34N4OS — CID 133156200

About 1-(4-ethoxyphenyl)-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

1-(4-ethoxyphenyl)-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133156200) has the molecular formula C31H34N4OS and a molecular weight of 510.71 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-(4-ethoxyphenyl)-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133156200
• Molecular Formula: C31H34N4OS
• Molecular Weight: 510.71 g/mol
• Exact Mass: 510.25
• IUPAC Name: 1-(4-ethoxyphenyl)-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CCOc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3c(C)cccc3CC)c2C)cc1
• InChI: InChI=1S/C31H34N4OS/c1-6-23-12-10-11-20(3)29(23)34-21(4)19-26(22(34)5)30-28(27-13-8-9-18-32-27)33-31(37)35(30)24-14-16-25(17-15-24)36-7-2/h8-19,28,30H,6-7H2,1-5H3,(H,33,37)
• InChIKey: HZDQYDLUJHDXNW-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.71
LogP ≤ 5	6.94
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-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-(4-ethoxyphenyl)-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133156200) is 1-(4-ethoxyphenyl)-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 1-(4-ethoxyphenyl)-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 1-(4-ethoxyphenyl)-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is CCOc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3c(C)cccc3CC)c2C)cc1.

What is the InChIKey of 1-(4-ethoxyphenyl)-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is HZDQYDLUJHDXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4OS/c1-6-23-12-10-11-20(3)29(23)34-21(4)19-26(22(34)5)30-28(27-13-8-9-18-32-27)33-31(37)35(30)24-14-16-25(17-15-24)36-7-2/h8-19,28,30H,6-7H2,1-5H3,(H,33,37).

What are the key properties of 1-(4-ethoxyphenyl)-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

1-(4-ethoxyphenyl)-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 510.71 g/mol, XLogP of 6.94, 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-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133156200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).