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

C30H32N4OS — CID 133183714

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

5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133183714) has the molecular formula C30H32N4OS and a molecular weight of 496.68 g/mol. Its IUPAC name is 5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133183714
• Molecular Formula: C30H32N4OS
• Molecular Weight: 496.68 g/mol
• Exact Mass: 496.23
• IUPAC Name: 5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1ccc(Oc2ccc(N3C(=S)NC(c4ccccn4)C3c3cc(C)n(C(C)C)c3C)cc2)cc1
• InChI: InChI=1S/C30H32N4OS/c1-19(2)33-21(4)18-26(22(33)5)29-28(27-8-6-7-17-31-27)32-30(36)34(29)23-11-15-25(16-12-23)35-24-13-9-20(3)10-14-24/h6-19,28-29H,1-5H3,(H,32,36)
• InChIKey: ZOGVSBJHYXSJSV-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.68
LogP ≤ 5	7.36
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-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133183714) is 5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1ccc(Oc2ccc(N3C(=S)NC(c4ccccn4)C3c3cc(C)n(C(C)C)c3C)cc2)cc1.

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

The InChIKey is ZOGVSBJHYXSJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4OS/c1-19(2)33-21(4)18-26(22(33)5)29-28(27-8-6-7-17-31-27)32-30(36)34(29)23-11-15-25(16-12-23)35-24-13-9-20(3)10-14-24/h6-19,28-29H,1-5H3,(H,32,36).

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

5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 496.68 g/mol, XLogP of 7.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133183714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).