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

C30H33N5O2S — CID 133178213

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

1-(2,4-dimethoxyphenyl)-5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133178213) has the molecular formula C30H33N5O2S and a molecular weight of 527.69 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-(2,4-dimethoxyphenyl)-5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133178213
• Molecular Formula: C30H33N5O2S
• Molecular Weight: 527.69 g/mol
• Exact Mass: 527.24
• IUPAC Name: 1-(2,4-dimethoxyphenyl)-5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3ccc(N(C)C)cc3)c2C)c(OC)c1
• InChI: InChI=1S/C30H33N5O2S/c1-19-17-24(20(2)34(19)22-12-10-21(11-13-22)33(3)4)29-28(25-9-7-8-16-31-25)32-30(38)35(29)26-15-14-23(36-5)18-27(26)37-6/h7-18,28-29H,1-6H3,(H,32,38)
• InChIKey: JLPJMDNIZWOQLI-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 54.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.69
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-(2,4-dimethoxyphenyl)-5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133178213) is 1-(2,4-dimethoxyphenyl)-5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 1-(2,4-dimethoxyphenyl)-5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is COc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3ccc(N(C)C)cc3)c2C)c(OC)c1.

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

The InChIKey is JLPJMDNIZWOQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O2S/c1-19-17-24(20(2)34(19)22-12-10-21(11-13-22)33(3)4)29-28(25-9-7-8-16-31-25)32-30(38)35(29)26-15-14-23(36-5)18-27(26)37-6/h7-18,28-29H,1-6H3,(H,32,38).

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

1-(2,4-dimethoxyphenyl)-5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 527.69 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dimethoxyphenyl)-5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133178213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).