5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(4-propan-2-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C29H36N4S — CID 133158752

About 5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(4-propan-2-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione

5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(4-propan-2-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133158752) has the molecular formula C29H36N4S and a molecular weight of 472.70 g/mol. Its IUPAC name is 5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(4-propan-2-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(4-propan-2-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133158752
• Molecular Formula: C29H36N4S
• Molecular Weight: 472.70 g/mol
• Exact Mass: 472.27
• IUPAC Name: 5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(4-propan-2-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc(C2C(c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)c(C)n1C1CCCCC1
• InChI: InChI=1S/C29H36N4S/c1-19(2)22-13-15-24(16-14-22)33-28(27(31-29(33)34)26-12-8-9-17-30-26)25-18-20(3)32(21(25)4)23-10-6-5-7-11-23/h8-9,12-19,23,27-28H,5-7,10-11H2,1-4H3,(H,31,34)
• InChIKey: LTZHPBBYBASTIC-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 33.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.70
LogP ≤ 5	7.31
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-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(4-propan-2-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(4-propan-2-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133158752) is 5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(4-propan-2-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(4-propan-2-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(4-propan-2-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(C2C(c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)c(C)n1C1CCCCC1.

What is the InChIKey of 5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(4-propan-2-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is LTZHPBBYBASTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4S/c1-19(2)22-13-15-24(16-14-22)33-28(27(31-29(33)34)26-12-8-9-17-30-26)25-18-20(3)32(21(25)4)23-10-6-5-7-11-23/h8-9,12-19,23,27-28H,5-7,10-11H2,1-4H3,(H,31,34).

What are the key properties of 5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(4-propan-2-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(4-propan-2-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 472.70 g/mol, XLogP of 7.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(4-propan-2-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133158752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).