5-(1-cyclohexylpyrrol-3-yl)-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C25H27FN4S — CID 133224247

About 5-(1-cyclohexylpyrrol-3-yl)-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione

5-(1-cyclohexylpyrrol-3-yl)-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133224247) has the molecular formula C25H27FN4S and a molecular weight of 434.58 g/mol. Its IUPAC name is 5-(1-cyclohexylpyrrol-3-yl)-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-(1-cyclohexylpyrrol-3-yl)-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133224247
• Molecular Formula: C25H27FN4S
• Molecular Weight: 434.58 g/mol
• Exact Mass: 434.19
• IUPAC Name: 5-(1-cyclohexylpyrrol-3-yl)-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc(N2C(=S)NC(c3ccccn3)C2c2ccn(C3CCCCC3)c2)ccc1F
• InChI: InChI=1S/C25H27FN4S/c1-17-15-20(10-11-21(17)26)30-24(23(28-25(30)31)22-9-5-6-13-27-22)18-12-14-29(16-18)19-7-3-2-4-8-19/h5-6,9-16,19,23-24H,2-4,7-8H2,1H3,(H,28,31)
• InChIKey: DSRXGEKQICJWDM-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 33.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.58
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(1-cyclohexylpyrrol-3-yl)-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-(1-cyclohexylpyrrol-3-yl)-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133224247) is 5-(1-cyclohexylpyrrol-3-yl)-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 5-(1-cyclohexylpyrrol-3-yl)-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 5-(1-cyclohexylpyrrol-3-yl)-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(N2C(=S)NC(c3ccccn3)C2c2ccn(C3CCCCC3)c2)ccc1F.

What is the InChIKey of 5-(1-cyclohexylpyrrol-3-yl)-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is DSRXGEKQICJWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4S/c1-17-15-20(10-11-21(17)26)30-24(23(28-25(30)31)22-9-5-6-13-27-22)18-12-14-29(16-18)19-7-3-2-4-8-19/h5-6,9-16,19,23-24H,2-4,7-8H2,1H3,(H,28,31).

What are the key properties of 5-(1-cyclohexylpyrrol-3-yl)-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

5-(1-cyclohexylpyrrol-3-yl)-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 434.58 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-cyclohexylpyrrol-3-yl)-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133224247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).