1-(4-phenoxyphenyl)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)imidazolidine-2-thione

C29H23N5OS — CID 133183333

About 1-(4-phenoxyphenyl)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)imidazolidine-2-thione

1-(4-phenoxyphenyl)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)imidazolidine-2-thione (PubChem CID 133183333) has the molecular formula C29H23N5OS and a molecular weight of 489.60 g/mol. Its IUPAC name is 1-(4-phenoxyphenyl)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)imidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-(4-phenoxyphenyl)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)imidazolidine-2-thione
• PubChem CID: 133183333
• Molecular Formula: C29H23N5OS
• Molecular Weight: 489.60 g/mol
• Exact Mass: 489.16
• IUPAC Name: 1-(4-phenoxyphenyl)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)imidazolidine-2-thione
• SMILES: S=C1NC(c2ccccn2)C(c2cccn2-c2ccccn2)N1c1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C29H23N5OS/c36-29-32-27(24-11-4-6-18-30-24)28(25-12-8-20-33(25)26-13-5-7-19-31-26)34(29)21-14-16-23(17-15-21)35-22-9-2-1-3-10-22/h1-20,27-28H,(H,32,36)
• InChIKey: VXSJAUUQACLNGN-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 55.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.60
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenoxyphenyl)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)imidazolidine-2-thione?

The IUPAC name of 1-(4-phenoxyphenyl)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)imidazolidine-2-thione (CID 133183333) is 1-(4-phenoxyphenyl)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)imidazolidine-2-thione.

What is the SMILES notation for 1-(4-phenoxyphenyl)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)imidazolidine-2-thione?

The canonical SMILES for 1-(4-phenoxyphenyl)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)imidazolidine-2-thione is S=C1NC(c2ccccn2)C(c2cccn2-c2ccccn2)N1c1ccc(Oc2ccccc2)cc1.

What is the InChIKey of 1-(4-phenoxyphenyl)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)imidazolidine-2-thione?

The InChIKey is VXSJAUUQACLNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N5OS/c36-29-32-27(24-11-4-6-18-30-24)28(25-12-8-20-33(25)26-13-5-7-19-31-26)34(29)21-14-16-23(17-15-21)35-22-9-2-1-3-10-22/h1-20,27-28H,(H,32,36).

What are the key properties of 1-(4-phenoxyphenyl)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)imidazolidine-2-thione?

1-(4-phenoxyphenyl)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)imidazolidine-2-thione has a molecular weight of 489.60 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-phenoxyphenyl)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)imidazolidine-2-thione is sourced from PubChem (CID 133183333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).