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

C28H28N4OS — CID 133156223

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

5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133156223) has the molecular formula C28H28N4OS and a molecular weight of 468.63 g/mol. Its IUPAC name is 5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133156223
• Molecular Formula: C28H28N4OS
• Molecular Weight: 468.63 g/mol
• Exact Mass: 468.20
• IUPAC Name: 5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CCOc1ccc(N2C(=S)NC(c3ccccn3)C2c2cccn2-c2ccc(C)c(C)c2)cc1
• InChI: InChI=1S/C28H28N4OS/c1-4-33-23-14-12-21(13-15-23)32-27(26(30-28(32)34)24-8-5-6-16-29-24)25-9-7-17-31(25)22-11-10-19(2)20(3)18-22/h5-18,26-27H,4H2,1-3H3,(H,30,34)
• InChIKey: YAIKMKJILQPYNW-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.63
LogP ≤ 5	6.06
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 5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133156223) is 5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is CCOc1ccc(N2C(=S)NC(c3ccccn3)C2c2cccn2-c2ccc(C)c(C)c2)cc1.

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

The InChIKey is YAIKMKJILQPYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4OS/c1-4-33-23-14-12-21(13-15-23)32-27(26(30-28(32)34)24-8-5-6-16-29-24)25-9-7-17-31(25)22-11-10-19(2)20(3)18-22/h5-18,26-27H,4H2,1-3H3,(H,30,34).

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

5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 468.63 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133156223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).