5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C29H30N4OS — CID 133182905

About 5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133182905) has the molecular formula C29H30N4OS and a molecular weight of 482.65 g/mol. Its IUPAC name is 5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133182905
• Molecular Formula: C29H30N4OS
• Molecular Weight: 482.65 g/mol
• Exact Mass: 482.21
• IUPAC Name: 5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1cccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3c(C)cccc3C)c2C)c1
• InChI: InChI=1S/C29H30N4OS/c1-18-10-8-11-19(2)27(18)32-20(3)16-24(21(32)4)28-26(25-14-6-7-15-30-25)31-29(35)33(28)22-12-9-13-23(17-22)34-5/h6-17,26,28H,1-5H3,(H,31,35)
• InChIKey: SITHMRFLXFJOPQ-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.65
LogP ≤ 5	6.29
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-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133182905) is 5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is COc1cccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3c(C)cccc3C)c2C)c1.

What is the InChIKey of 5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is SITHMRFLXFJOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4OS/c1-18-10-8-11-19(2)27(18)32-20(3)16-24(21(32)4)28-26(25-14-6-7-15-30-25)31-29(35)33(28)22-12-9-13-23(17-22)34-5/h6-17,26,28H,1-5H3,(H,31,35).

What are the key properties of 5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 482.65 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133182905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).