1-(4-ethylphenyl)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione

C23H26N4S — CID 133158633

About 1-(4-ethylphenyl)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione

1-(4-ethylphenyl)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133158633) has the molecular formula C23H26N4S and a molecular weight of 390.56 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-(4-ethylphenyl)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133158633
• Molecular Formula: C23H26N4S
• Molecular Weight: 390.56 g/mol
• Exact Mass: 390.19
• IUPAC Name: 1-(4-ethylphenyl)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CCc1ccc(N2C(=S)NC(c3ccccn3)C2c2cccn2C(C)C)cc1
• InChI: InChI=1S/C23H26N4S/c1-4-17-10-12-18(13-11-17)27-22(20-9-7-15-26(20)16(2)3)21(25-23(27)28)19-8-5-6-14-24-19/h5-16,21-22H,4H2,1-3H3,(H,25,28)
• InChIKey: VJHBONVOPAONJE-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 33.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.56
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
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-ethylphenyl)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-(4-ethylphenyl)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133158633) is 1-(4-ethylphenyl)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 1-(4-ethylphenyl)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione is CCc1ccc(N2C(=S)NC(c3ccccn3)C2c2cccn2C(C)C)cc1.

What is the InChIKey of 1-(4-ethylphenyl)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is VJHBONVOPAONJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4S/c1-4-17-10-12-18(13-11-17)27-22(20-9-7-15-26(20)16(2)3)21(25-23(27)28)19-8-5-6-14-24-19/h5-16,21-22H,4H2,1-3H3,(H,25,28).

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

1-(4-ethylphenyl)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 390.56 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-ethylphenyl)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133158633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).