5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-1-(4-propan-2-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C29H30N4OS — CID 133158818

About 5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-1-(4-propan-2-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione

5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-1-(4-propan-2-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133158818) has the molecular formula C29H30N4OS and a molecular weight of 482.65 g/mol. Its IUPAC name is 5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-1-(4-propan-2-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-1-(4-propan-2-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133158818
• Molecular Formula: C29H30N4OS
• Molecular Weight: 482.65 g/mol
• Exact Mass: 482.21
• IUPAC Name: 5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-1-(4-propan-2-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CCOc1ccc(-n2cccc2C2C(c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)cc1
• InChI: InChI=1S/C29H30N4OS/c1-4-34-24-16-14-22(15-17-24)32-19-7-9-26(32)28-27(25-8-5-6-18-30-25)31-29(35)33(28)23-12-10-21(11-13-23)20(2)3/h5-20,27-28H,4H2,1-3H3,(H,31,35)
• InChIKey: YXMXVUBUUKPVRU-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.65
LogP ≤ 5	6.57
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-(4-ethoxyphenyl)pyrrol-2-yl]-1-(4-propan-2-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-1-(4-propan-2-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133158818) is 5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-1-(4-propan-2-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-1-(4-propan-2-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione is CCOc1ccc(-n2cccc2C2C(c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)cc1.

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

The InChIKey is YXMXVUBUUKPVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4OS/c1-4-34-24-16-14-22(15-17-24)32-19-7-9-26(32)28-27(25-8-5-6-18-30-25)31-29(35)33(28)23-12-10-21(11-13-23)20(2)3/h5-20,27-28H,4H2,1-3H3,(H,31,35).

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

5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-1-(4-propan-2-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 482.65 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-1-(4-propan-2-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133158818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).