5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C29H31ClN4OS — CID 133156122

About 5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133156122) has the molecular formula C29H31ClN4OS and a molecular weight of 519.11 g/mol. Its IUPAC name is 5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133156122
• Molecular Formula: C29H31ClN4OS
• Molecular Weight: 519.11 g/mol
• Exact Mass: 518.19
• IUPAC Name: 5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CCOc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc3c(cc2Cl)N(C)C(C)(C)C=C3C)cc1
• InChI: InChI=1S/C29H31ClN4OS/c1-6-35-20-12-10-19(11-13-20)34-27(26(32-28(34)36)24-9-7-8-14-31-24)22-15-21-18(2)17-29(3,4)33(5)25(21)16-23(22)30/h7-17,26-27H,6H2,1-5H3,(H,32,36)
• InChIKey: DHFYIGUXNSEDNJ-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 40.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.11
LogP ≤ 5	6.94
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-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133156122) is 5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is CCOc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc3c(cc2Cl)N(C)C(C)(C)C=C3C)cc1.

What is the InChIKey of 5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is DHFYIGUXNSEDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4OS/c1-6-35-20-12-10-19(11-13-20)34-27(26(32-28(34)36)24-9-7-8-14-31-24)22-15-21-18(2)17-29(3,4)33(5)25(21)16-23(22)30/h7-17,26-27H,6H2,1-5H3,(H,32,36).

What are the key properties of 5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 519.11 g/mol, XLogP of 6.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133156122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).