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

C24H27ClN4O2S — CID 133157135

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

1-[3-chloro-4-(2-methoxyethoxy)phenyl]-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133157135) has the molecular formula C24H27ClN4O2S and a molecular weight of 471.03 g/mol. Its IUPAC name is 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133157135
• Molecular Formula: C24H27ClN4O2S
• Molecular Weight: 471.03 g/mol
• Exact Mass: 470.15
• IUPAC Name: 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COCCOc1ccc(N2C(=S)NC(c3ccccn3)C2c2ccn(C(C)C)c2)cc1Cl
• InChI: InChI=1S/C24H27ClN4O2S/c1-16(2)28-11-9-17(15-28)23-22(20-6-4-5-10-26-20)27-24(32)29(23)18-7-8-21(19(25)14-18)31-13-12-30-3/h4-11,14-16,22-23H,12-13H2,1-3H3,(H,27,32)
• InChIKey: LHYRMCRSDHGVSY-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 51.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.03
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133157135) is 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione is COCCOc1ccc(N2C(=S)NC(c3ccccn3)C2c2ccn(C(C)C)c2)cc1Cl.

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

The InChIKey is LHYRMCRSDHGVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O2S/c1-16(2)28-11-9-17(15-28)23-22(20-6-4-5-10-26-20)27-24(32)29(23)18-7-8-21(19(25)14-18)31-13-12-30-3/h4-11,14-16,22-23H,12-13H2,1-3H3,(H,27,32).

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

1-[3-chloro-4-(2-methoxyethoxy)phenyl]-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 471.03 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133157135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).