1-[4-(4-methoxyphenoxy)phenyl]-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione

C28H28N4O2S — CID 133183854

About 1-[4-(4-methoxyphenoxy)phenyl]-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione

1-[4-(4-methoxyphenoxy)phenyl]-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133183854) has the molecular formula C28H28N4O2S and a molecular weight of 484.63 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenoxy)phenyl]-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-[4-(4-methoxyphenoxy)phenyl]-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133183854
• Molecular Formula: C28H28N4O2S
• Molecular Weight: 484.63 g/mol
• Exact Mass: 484.19
• IUPAC Name: 1-[4-(4-methoxyphenoxy)phenyl]-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1ccc(Oc2ccc(N3C(=S)NC(c4ccccn4)C3c3ccn(C(C)C)c3)cc2)cc1
• InChI: InChI=1S/C28H28N4O2S/c1-19(2)31-17-15-20(18-31)27-26(25-6-4-5-16-29-25)30-28(35)32(27)21-7-9-23(10-8-21)34-24-13-11-22(33-3)12-14-24/h4-19,26-27H,1-3H3,(H,30,35)
• InChIKey: MRGQNIWOXPAMAZ-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 51.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.63
LogP ≤ 5	6.44
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-methoxyphenoxy)phenyl]-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-[4-(4-methoxyphenoxy)phenyl]-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133183854) is 1-[4-(4-methoxyphenoxy)phenyl]-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 1-[4-(4-methoxyphenoxy)phenyl]-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 1-[4-(4-methoxyphenoxy)phenyl]-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione is COc1ccc(Oc2ccc(N3C(=S)NC(c4ccccn4)C3c3ccn(C(C)C)c3)cc2)cc1.

What is the InChIKey of 1-[4-(4-methoxyphenoxy)phenyl]-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is MRGQNIWOXPAMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2S/c1-19(2)31-17-15-20(18-31)27-26(25-6-4-5-16-29-25)30-28(35)32(27)21-7-9-23(10-8-21)34-24-13-11-22(33-3)12-14-24/h4-19,26-27H,1-3H3,(H,30,35).

What are the key properties of 1-[4-(4-methoxyphenoxy)phenyl]-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?

1-[4-(4-methoxyphenoxy)phenyl]-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 484.63 g/mol, XLogP of 6.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-methoxyphenoxy)phenyl]-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133183854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).