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

C25H22N4OS — CID 133183674

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

1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)imidazolidine-2-thione (PubChem CID 133183674) has the molecular formula C25H22N4OS and a molecular weight of 426.55 g/mol. Its IUPAC name is 1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)imidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)imidazolidine-2-thione
• PubChem CID: 133183674
• Molecular Formula: C25H22N4OS
• Molecular Weight: 426.55 g/mol
• Exact Mass: 426.15
• IUPAC Name: 1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)imidazolidine-2-thione
• SMILES: Cc1ccc(Oc2ccc(N3C(=S)NC(c4ccccn4)C3c3ccc[nH]3)cc2)cc1
• InChI: InChI=1S/C25H22N4OS/c1-17-7-11-19(12-8-17)30-20-13-9-18(10-14-20)29-24(22-6-4-16-27-22)23(28-25(29)31)21-5-2-3-15-26-21/h2-16,23-24,27H,1H3,(H,28,31)
• InChIKey: GGSQFAZZJXQCOE-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 53.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.55
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-(1H-pyrrol-2-yl)imidazolidine-2-thione?

The IUPAC name of 1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)imidazolidine-2-thione (CID 133183674) is 1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)imidazolidine-2-thione.

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

The canonical SMILES for 1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)imidazolidine-2-thione is Cc1ccc(Oc2ccc(N3C(=S)NC(c4ccccn4)C3c3ccc[nH]3)cc2)cc1.

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

The InChIKey is GGSQFAZZJXQCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4OS/c1-17-7-11-19(12-8-17)30-20-13-9-18(10-14-20)29-24(22-6-4-16-27-22)23(28-25(29)31)21-5-2-3-15-26-21/h2-16,23-24,27H,1H3,(H,28,31).

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

1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)imidazolidine-2-thione has a molecular weight of 426.55 g/mol, XLogP of 5.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)imidazolidine-2-thione is sourced from PubChem (CID 133183674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).