1-(2,5-dimethoxyphenyl)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

C28H28N4O2S — CID 133223892

About 1-(2,5-dimethoxyphenyl)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

1-(2,5-dimethoxyphenyl)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133223892) has the molecular formula C28H28N4O2S and a molecular weight of 484.63 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-(2,5-dimethoxyphenyl)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133223892
• Molecular Formula: C28H28N4O2S
• Molecular Weight: 484.63 g/mol
• Exact Mass: 484.19
• IUPAC Name: 1-(2,5-dimethoxyphenyl)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1ccc(OC)c(N2C(=S)NC(c3ccccn3)C2c2cccn2-c2ccc(C)c(C)c2)c1
• InChI: InChI=1S/C28H28N4O2S/c1-18-10-11-20(16-19(18)2)31-15-7-9-23(31)27-26(22-8-5-6-14-29-22)30-28(35)32(27)24-17-21(33-3)12-13-25(24)34-4/h5-17,26-27H,1-4H3,(H,30,35)
• InChIKey: NJHOYZBTFKYVQF-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 51.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.63
LogP ≤ 5	5.68
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 1-(2,5-dimethoxyphenyl)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-(2,5-dimethoxyphenyl)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133223892) is 1-(2,5-dimethoxyphenyl)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 1-(2,5-dimethoxyphenyl)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is COc1ccc(OC)c(N2C(=S)NC(c3ccccn3)C2c2cccn2-c2ccc(C)c(C)c2)c1.

What is the InChIKey of 1-(2,5-dimethoxyphenyl)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is NJHOYZBTFKYVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2S/c1-18-10-11-20(16-19(18)2)31-15-7-9-23(31)27-26(22-8-5-6-14-29-22)30-28(35)32(27)24-17-21(33-3)12-13-25(24)34-4/h5-17,26-27H,1-4H3,(H,30,35).

What are the key properties of 1-(2,5-dimethoxyphenyl)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

1-(2,5-dimethoxyphenyl)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 484.63 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,5-dimethoxyphenyl)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133223892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).