5-(1-cyclopentylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C26H30N4OS — CID 133244091

About 5-(1-cyclopentylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

5-(1-cyclopentylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133244091) has the molecular formula C26H30N4OS and a molecular weight of 446.62 g/mol. Its IUPAC name is 5-(1-cyclopentylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-(1-cyclopentylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133244091
• Molecular Formula: C26H30N4OS
• Molecular Weight: 446.62 g/mol
• Exact Mass: 446.21
• IUPAC Name: 5-(1-cyclopentylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CC(C)Oc1ccc(N2C(=S)NC(c3ccccn3)C2c2ccn(C3CCCC3)c2)cc1
• InChI: InChI=1S/C26H30N4OS/c1-18(2)31-22-12-10-21(11-13-22)30-25(19-14-16-29(17-19)20-7-3-4-8-20)24(28-26(30)32)23-9-5-6-15-27-23/h5-6,9-18,20,24-25H,3-4,7-8H2,1-2H3,(H,28,32)
• InChIKey: LNKVATVCFIAZOX-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.62
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(1-cyclopentylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-(1-cyclopentylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133244091) is 5-(1-cyclopentylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 5-(1-cyclopentylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 5-(1-cyclopentylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is CC(C)Oc1ccc(N2C(=S)NC(c3ccccn3)C2c2ccn(C3CCCC3)c2)cc1.

What is the InChIKey of 5-(1-cyclopentylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is LNKVATVCFIAZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4OS/c1-18(2)31-22-12-10-21(11-13-22)30-25(19-14-16-29(17-19)20-7-3-4-8-20)24(28-26(30)32)23-9-5-6-15-27-23/h5-6,9-18,20,24-25H,3-4,7-8H2,1-2H3,(H,28,32).

What are the key properties of 5-(1-cyclopentylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

5-(1-cyclopentylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 446.62 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-cyclopentylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133244091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).