1-cyclohexyl-5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

C25H28N4OS — CID 133222716

About 1-cyclohexyl-5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

1-cyclohexyl-5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133222716) has the molecular formula C25H28N4OS and a molecular weight of 432.59 g/mol. Its IUPAC name is 1-cyclohexyl-5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-cyclohexyl-5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133222716
• Molecular Formula: C25H28N4OS
• Molecular Weight: 432.59 g/mol
• Exact Mass: 432.20
• IUPAC Name: 1-cyclohexyl-5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1ccccc1-n1cccc1C1C(c2ccccn2)NC(=S)N1C1CCCCC1
• InChI: InChI=1S/C25H28N4OS/c1-30-22-15-6-5-13-20(22)28-17-9-14-21(28)24-23(19-12-7-8-16-26-19)27-25(31)29(24)18-10-3-2-4-11-18/h5-9,12-18,23-24H,2-4,10-11H2,1H3,(H,27,31)
• InChIKey: FQFIJRPYBPTVJQ-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.59
LogP ≤ 5	5.19
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 1-cyclohexyl-5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-cyclohexyl-5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133222716) is 1-cyclohexyl-5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 1-cyclohexyl-5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 1-cyclohexyl-5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is COc1ccccc1-n1cccc1C1C(c2ccccn2)NC(=S)N1C1CCCCC1.

What is the InChIKey of 1-cyclohexyl-5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is FQFIJRPYBPTVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4OS/c1-30-22-15-6-5-13-20(22)28-17-9-14-21(28)24-23(19-12-7-8-16-26-19)27-25(31)29(24)18-10-3-2-4-11-18/h5-9,12-18,23-24H,2-4,10-11H2,1H3,(H,27,31).

What are the key properties of 1-cyclohexyl-5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

1-cyclohexyl-5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 432.59 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133222716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).