5-(1-naphthalen-2-ylpyrrol-2-yl)-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione

C27H26N4OS — CID 133223649

About 5-(1-naphthalen-2-ylpyrrol-2-yl)-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione

5-(1-naphthalen-2-ylpyrrol-2-yl)-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133223649) has the molecular formula C27H26N4OS and a molecular weight of 454.60 g/mol. Its IUPAC name is 5-(1-naphthalen-2-ylpyrrol-2-yl)-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-(1-naphthalen-2-ylpyrrol-2-yl)-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133223649
• Molecular Formula: C27H26N4OS
• Molecular Weight: 454.60 g/mol
• Exact Mass: 454.18
• IUPAC Name: 5-(1-naphthalen-2-ylpyrrol-2-yl)-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: S=C1NC(c2ccccn2)C(c2cccn2-c2ccc3ccccc3c2)N1CC1CCCO1
• InChI: InChI=1S/C27H26N4OS/c33-27-29-25(23-10-3-4-14-28-23)26(31(27)18-22-9-6-16-32-22)24-11-5-15-30(24)21-13-12-19-7-1-2-8-20(19)17-21/h1-5,7-8,10-15,17,22,25-26H,6,9,16,18H2,(H,29,33)
• InChIKey: RHLUQFSFCNBXJX-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.60
LogP ≤ 5	5.18
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-naphthalen-2-ylpyrrol-2-yl)-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-(1-naphthalen-2-ylpyrrol-2-yl)-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133223649) is 5-(1-naphthalen-2-ylpyrrol-2-yl)-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 5-(1-naphthalen-2-ylpyrrol-2-yl)-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 5-(1-naphthalen-2-ylpyrrol-2-yl)-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione is S=C1NC(c2ccccn2)C(c2cccn2-c2ccc3ccccc3c2)N1CC1CCCO1.

What is the InChIKey of 5-(1-naphthalen-2-ylpyrrol-2-yl)-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is RHLUQFSFCNBXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4OS/c33-27-29-25(23-10-3-4-14-28-23)26(31(27)18-22-9-6-16-32-22)24-11-5-15-30(24)21-13-12-19-7-1-2-8-20(19)17-21/h1-5,7-8,10-15,17,22,25-26H,6,9,16,18H2,(H,29,33).

What are the key properties of 5-(1-naphthalen-2-ylpyrrol-2-yl)-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione?

5-(1-naphthalen-2-ylpyrrol-2-yl)-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 454.60 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-naphthalen-2-ylpyrrol-2-yl)-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133223649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).