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

C26H22ClFN4S — CID 133182394

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

5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-fluorophenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133182394) has the molecular formula C26H22ClFN4S and a molecular weight of 477.01 g/mol. Its IUPAC name is 5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-fluorophenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-fluorophenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133182394
• Molecular Formula: C26H22ClFN4S
• Molecular Weight: 477.01 g/mol
• Exact Mass: 476.12
• IUPAC Name: 5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-fluorophenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc(C2C(c3ccccn3)NC(=S)N2c2ccccc2F)c(C)n1-c1ccc(Cl)cc1
• InChI: InChI=1S/C26H22ClFN4S/c1-16-15-20(17(2)31(16)19-12-10-18(27)11-13-19)25-24(22-8-5-6-14-29-22)30-26(33)32(25)23-9-4-3-7-21(23)28/h3-15,24-25H,1-2H3,(H,30,33)
• InChIKey: VVVSTSGLLDVSMU-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 33.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.01
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-fluorophenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-fluorophenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133182394) is 5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-fluorophenyl)-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-fluorophenyl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(C2C(c3ccccn3)NC(=S)N2c2ccccc2F)c(C)n1-c1ccc(Cl)cc1.

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

The InChIKey is VVVSTSGLLDVSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN4S/c1-16-15-20(17(2)31(16)19-12-10-18(27)11-13-19)25-24(22-8-5-6-14-29-22)30-26(33)32(25)23-9-4-3-7-21(23)28/h3-15,24-25H,1-2H3,(H,30,33).

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

5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-fluorophenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 477.01 g/mol, XLogP of 6.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-fluorophenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133182394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).