5-[1-(3-methoxyphenyl)pyrrol-2-yl]-1-(4-propan-2-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C28H28N4OS — CID 133158815

About 5-[1-(3-methoxyphenyl)pyrrol-2-yl]-1-(4-propan-2-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione

5-[1-(3-methoxyphenyl)pyrrol-2-yl]-1-(4-propan-2-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133158815) has the molecular formula C28H28N4OS and a molecular weight of 468.63 g/mol. Its IUPAC name is 5-[1-(3-methoxyphenyl)pyrrol-2-yl]-1-(4-propan-2-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(3-methoxyphenyl)pyrrol-2-yl]-1-(4-propan-2-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133158815
• Molecular Formula: C28H28N4OS
• Molecular Weight: 468.63 g/mol
• Exact Mass: 468.20
• IUPAC Name: 5-[1-(3-methoxyphenyl)pyrrol-2-yl]-1-(4-propan-2-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1cccc(-n2cccc2C2C(c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)c1
• InChI: InChI=1S/C28H28N4OS/c1-19(2)20-12-14-21(15-13-20)32-27(26(30-28(32)34)24-10-4-5-16-29-24)25-11-7-17-31(25)22-8-6-9-23(18-22)33-3/h4-19,26-27H,1-3H3,(H,30,34)
• InChIKey: CQAKYILCAOZLMA-UHFFFAOYSA-N
• XLogP: 6.18
• 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	6.18
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-methoxyphenyl)pyrrol-2-yl]-1-(4-propan-2-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[1-(3-methoxyphenyl)pyrrol-2-yl]-1-(4-propan-2-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133158815) is 5-[1-(3-methoxyphenyl)pyrrol-2-yl]-1-(4-propan-2-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 5-[1-(3-methoxyphenyl)pyrrol-2-yl]-1-(4-propan-2-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 5-[1-(3-methoxyphenyl)pyrrol-2-yl]-1-(4-propan-2-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione is COc1cccc(-n2cccc2C2C(c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)c1.

What is the InChIKey of 5-[1-(3-methoxyphenyl)pyrrol-2-yl]-1-(4-propan-2-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is CQAKYILCAOZLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4OS/c1-19(2)20-12-14-21(15-13-20)32-27(26(30-28(32)34)24-10-4-5-16-29-24)25-11-7-17-31(25)22-8-6-9-23(18-22)33-3/h4-19,26-27H,1-3H3,(H,30,34).

What are the key properties of 5-[1-(3-methoxyphenyl)pyrrol-2-yl]-1-(4-propan-2-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

5-[1-(3-methoxyphenyl)pyrrol-2-yl]-1-(4-propan-2-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 468.63 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(3-methoxyphenyl)pyrrol-2-yl]-1-(4-propan-2-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133158815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).