1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)imidazolidine-2-thione

C30H25N5OS — CID 133183689

About 1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)imidazolidine-2-thione

1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)imidazolidine-2-thione (PubChem CID 133183689) has the molecular formula C30H25N5OS and a molecular weight of 503.63 g/mol. Its IUPAC name is 1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)imidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)imidazolidine-2-thione
• PubChem CID: 133183689
• Molecular Formula: C30H25N5OS
• Molecular Weight: 503.63 g/mol
• Exact Mass: 503.18
• IUPAC Name: 1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)imidazolidine-2-thione
• SMILES: Cc1ccc(Oc2ccc(N3C(=S)NC(c4ccccn4)C3c3cccn3-c3ccncc3)cc2)cc1
• InChI: InChI=1S/C30H25N5OS/c1-21-7-11-24(12-8-21)36-25-13-9-23(10-14-25)35-29(28(33-30(35)37)26-5-2-3-17-32-26)27-6-4-20-34(27)22-15-18-31-19-16-22/h2-20,28-29H,1H3,(H,33,37)
• InChIKey: BCJSZWBKEVXEIQ-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 55.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.63
LogP ≤ 5	6.55
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-(4-methylphenoxy)phenyl]-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)imidazolidine-2-thione?

The IUPAC name of 1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)imidazolidine-2-thione (CID 133183689) is 1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)imidazolidine-2-thione.

What is the SMILES notation for 1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)imidazolidine-2-thione?

The canonical SMILES for 1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)imidazolidine-2-thione is Cc1ccc(Oc2ccc(N3C(=S)NC(c4ccccn4)C3c3cccn3-c3ccncc3)cc2)cc1.

What is the InChIKey of 1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)imidazolidine-2-thione?

The InChIKey is BCJSZWBKEVXEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N5OS/c1-21-7-11-24(12-8-21)36-25-13-9-23(10-14-25)35-29(28(33-30(35)37)26-5-2-3-17-32-26)27-6-4-20-34(27)22-15-18-31-19-16-22/h2-20,28-29H,1H3,(H,33,37).

What are the key properties of 1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)imidazolidine-2-thione?

1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)imidazolidine-2-thione has a molecular weight of 503.63 g/mol, XLogP of 6.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)imidazolidine-2-thione is sourced from PubChem (CID 133183689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).