5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C26H32N4OS — CID 133243987

About 5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133243987) has the molecular formula C26H32N4OS and a molecular weight of 448.64 g/mol. Its IUPAC name is 5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133243987
• Molecular Formula: C26H32N4OS
• Molecular Weight: 448.64 g/mol
• Exact Mass: 448.23
• IUPAC Name: 5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc(C2C(c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)n1C(C)C
• InChI: InChI=1S/C26H32N4OS/c1-16(2)29-18(5)15-22(19(29)6)25-24(23-9-7-8-14-27-23)28-26(32)30(25)20-10-12-21(13-11-20)31-17(3)4/h7-17,24-25H,1-6H3,(H,28,32)
• InChIKey: FPBIQIFXFOZBBQ-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.64
LogP ≤ 5	6.05
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-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133243987) is 5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(C2C(c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)n1C(C)C.

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

The InChIKey is FPBIQIFXFOZBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4OS/c1-16(2)29-18(5)15-22(19(29)6)25-24(23-9-7-8-14-27-23)28-26(32)30(25)20-10-12-21(13-11-20)31-17(3)4/h7-17,24-25H,1-6H3,(H,28,32).

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

5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 448.64 g/mol, XLogP of 6.05, 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-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133243987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).