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

C25H28N4OS — CID 133222802

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

1-cyclohexyl-5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133222802) has the molecular formula C25H28N4OS and a molecular weight of 432.59 g/mol. Its IUPAC name is 1-cyclohexyl-5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-cyclohexyl-5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133222802
• Molecular Formula: C25H28N4OS
• Molecular Weight: 432.59 g/mol
• Exact Mass: 432.20
• IUPAC Name: 1-cyclohexyl-5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1ccc(-n2cccc2C2C(c3ccccn3)NC(=S)N2C2CCCCC2)cc1
• InChI: InChI=1S/C25H28N4OS/c1-30-20-14-12-18(13-15-20)28-17-7-11-22(28)24-23(21-10-5-6-16-26-21)27-25(31)29(24)19-8-3-2-4-9-19/h5-7,10-17,19,23-24H,2-4,8-9H2,1H3,(H,27,31)
• InChIKey: XEDAHZPYSINVEW-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-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-cyclohexyl-5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133222802) is 1-cyclohexyl-5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 1-cyclohexyl-5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is COc1ccc(-n2cccc2C2C(c3ccccn3)NC(=S)N2C2CCCCC2)cc1.

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

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

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

1-cyclohexyl-5-[1-(4-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-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133222802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).