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

C29H30FN5S — CID 133224174

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

5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133224174) has the molecular formula C29H30FN5S and a molecular weight of 499.66 g/mol. Its IUPAC name is 5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133224174
• Molecular Formula: C29H30FN5S
• Molecular Weight: 499.66 g/mol
• Exact Mass: 499.22
• IUPAC Name: 5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3ccc(N(C)C)cc3)c2C)ccc1F
• InChI: InChI=1S/C29H30FN5S/c1-18-16-23(13-14-25(18)30)35-28(27(32-29(35)36)26-8-6-7-15-31-26)24-17-19(2)34(20(24)3)22-11-9-21(10-12-22)33(4)5/h6-17,27-28H,1-5H3,(H,32,36)
• InChIKey: COGWSAQAGFCAJF-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 36.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.66
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133224174) is 5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3ccc(N(C)C)cc3)c2C)ccc1F.

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

The InChIKey is COGWSAQAGFCAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5S/c1-18-16-23(13-14-25(18)30)35-28(27(32-29(35)36)26-8-6-7-15-31-26)24-17-19(2)34(20(24)3)22-11-9-21(10-12-22)33(4)5/h6-17,27-28H,1-5H3,(H,32,36).

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

5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 499.66 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133224174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).