5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-1-(2-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C27H27N5OS — CID 133183089

About 5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-1-(2-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-1-(2-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133183089) has the molecular formula C27H27N5OS and a molecular weight of 469.61 g/mol. Its IUPAC name is 5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-1-(2-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-1-(2-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133183089
• Molecular Formula: C27H27N5OS
• Molecular Weight: 469.61 g/mol
• Exact Mass: 469.19
• IUPAC Name: 5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-1-(2-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1ccccc1N1C(=S)NC(c2ccccn2)C1c1cc(C)n(-c2ncccc2C)c1C
• InChI: InChI=1S/C27H27N5OS/c1-17-10-9-15-29-26(17)31-18(2)16-20(19(31)3)25-24(21-11-7-8-14-28-21)30-27(34)32(25)22-12-5-6-13-23(22)33-4/h5-16,24-25H,1-4H3,(H,30,34)
• InChIKey: IPERWRBNKMWRKK-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 55.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.61
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-1-(2-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-1-(2-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133183089) is 5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-1-(2-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-1-(2-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-1-(2-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is COc1ccccc1N1C(=S)NC(c2ccccn2)C1c1cc(C)n(-c2ncccc2C)c1C.

What is the InChIKey of 5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-1-(2-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is IPERWRBNKMWRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5OS/c1-17-10-9-15-29-26(17)31-18(2)16-20(19(31)3)25-24(21-11-7-8-14-28-21)30-27(34)32(25)22-12-5-6-13-23(22)33-4/h5-16,24-25H,1-4H3,(H,30,34).

What are the key properties of 5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-1-(2-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-1-(2-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 469.61 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-1-(2-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133183089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).