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

C26H30N4S — CID 133158686

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

5-(1-cyclohexylpyrrol-3-yl)-1-(4-ethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133158686) has the molecular formula C26H30N4S and a molecular weight of 430.62 g/mol. Its IUPAC name is 5-(1-cyclohexylpyrrol-3-yl)-1-(4-ethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-(1-cyclohexylpyrrol-3-yl)-1-(4-ethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133158686
• Molecular Formula: C26H30N4S
• Molecular Weight: 430.62 g/mol
• Exact Mass: 430.22
• IUPAC Name: 5-(1-cyclohexylpyrrol-3-yl)-1-(4-ethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CCc1ccc(N2C(=S)NC(c3ccccn3)C2c2ccn(C3CCCCC3)c2)cc1
• InChI: InChI=1S/C26H30N4S/c1-2-19-11-13-22(14-12-19)30-25(24(28-26(30)31)23-10-6-7-16-27-23)20-15-17-29(18-20)21-8-4-3-5-9-21/h6-7,10-18,21,24-25H,2-5,8-9H2,1H3,(H,28,31)
• InChIKey: XBLVMCHGXBZMDE-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 33.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.62
LogP ≤ 5	6.13
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-ethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-(1-cyclohexylpyrrol-3-yl)-1-(4-ethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133158686) is 5-(1-cyclohexylpyrrol-3-yl)-1-(4-ethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-(1-cyclohexylpyrrol-3-yl)-1-(4-ethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione is CCc1ccc(N2C(=S)NC(c3ccccn3)C2c2ccn(C3CCCCC3)c2)cc1.

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

The InChIKey is XBLVMCHGXBZMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4S/c1-2-19-11-13-22(14-12-19)30-25(24(28-26(30)31)23-10-6-7-16-27-23)20-15-17-29(18-20)21-8-4-3-5-9-21/h6-7,10-18,21,24-25H,2-5,8-9H2,1H3,(H,28,31).

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

5-(1-cyclohexylpyrrol-3-yl)-1-(4-ethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 430.62 g/mol, XLogP of 6.13, 5 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-ethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133158686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).