5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-phenyl-4-pyridin-2-ylimidazolidine-2-thione

C27H26N4OS — CID 133157702

About 5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-phenyl-4-pyridin-2-ylimidazolidine-2-thione

5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-phenyl-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133157702) has the molecular formula C27H26N4OS and a molecular weight of 454.60 g/mol. Its IUPAC name is 5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-phenyl-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-phenyl-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133157702
• Molecular Formula: C27H26N4OS
• Molecular Weight: 454.60 g/mol
• Exact Mass: 454.18
• IUPAC Name: 5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-phenyl-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1cccc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3c3ccccc3)c2C)c1
• InChI: InChI=1S/C27H26N4OS/c1-18-16-23(19(2)30(18)21-12-9-13-22(17-21)32-3)26-25(24-14-7-8-15-28-24)29-27(33)31(26)20-10-5-4-6-11-20/h4-17,25-26H,1-3H3,(H,29,33)
• InChIKey: JLDZCKQBMNVBMU-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.60
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-phenyl-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-phenyl-4-pyridin-2-ylimidazolidine-2-thione (CID 133157702) is 5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-phenyl-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-phenyl-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-phenyl-4-pyridin-2-ylimidazolidine-2-thione is COc1cccc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3c3ccccc3)c2C)c1.

What is the InChIKey of 5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-phenyl-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is JLDZCKQBMNVBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4OS/c1-18-16-23(19(2)30(18)21-12-9-13-22(17-21)32-3)26-25(24-14-7-8-15-28-24)29-27(33)31(26)20-10-5-4-6-11-20/h4-17,25-26H,1-3H3,(H,29,33).

What are the key properties of 5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-phenyl-4-pyridin-2-ylimidazolidine-2-thione?

5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-phenyl-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 454.60 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-phenyl-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133157702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).