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

C30H32N4O2S — CID 133178222

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

1-(2,4-dimethoxyphenyl)-5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133178222) has the molecular formula C30H32N4O2S and a molecular weight of 512.68 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-(2,4-dimethoxyphenyl)-5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133178222
• Molecular Formula: C30H32N4O2S
• Molecular Weight: 512.68 g/mol
• Exact Mass: 512.22
• IUPAC Name: 1-(2,4-dimethoxyphenyl)-5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3cc(C)cc(C)c3)c2C)c(OC)c1
• InChI: InChI=1S/C30H32N4O2S/c1-18-13-19(2)15-22(14-18)33-20(3)16-24(21(33)4)29-28(25-9-7-8-12-31-25)32-30(37)34(29)26-11-10-23(35-5)17-27(26)36-6/h7-17,28-29H,1-6H3,(H,32,37)
• InChIKey: ZPKFTVFJZAZQMM-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 51.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.68
LogP ≤ 5	6.30
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 1-(2,4-dimethoxyphenyl)-5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-(2,4-dimethoxyphenyl)-5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133178222) is 1-(2,4-dimethoxyphenyl)-5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 1-(2,4-dimethoxyphenyl)-5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is COc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3cc(C)cc(C)c3)c2C)c(OC)c1.

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

The InChIKey is ZPKFTVFJZAZQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O2S/c1-18-13-19(2)15-22(14-18)33-20(3)16-24(21(33)4)29-28(25-9-7-8-12-31-25)32-30(37)34(29)26-11-10-23(35-5)17-27(26)36-6/h7-17,28-29H,1-6H3,(H,32,37).

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

1-(2,4-dimethoxyphenyl)-5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 512.68 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dimethoxyphenyl)-5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133178222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).