5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-[4-(2-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione

C34H33ClN4OS — CID 133183516

About 5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-[4-(2-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione

5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-[4-(2-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133183516) has the molecular formula C34H33ClN4OS and a molecular weight of 581.19 g/mol. Its IUPAC name is 5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-[4-(2-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-[4-(2-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133183516
• Molecular Formula: C34H33ClN4OS
• Molecular Weight: 581.19 g/mol
• Exact Mass: 580.21
• IUPAC Name: 5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-[4-(2-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CC1=CC(C)(C)N(C)c2cc(Cl)c(C3C(c4ccccn4)NC(=S)N3c3ccc(Oc4ccccc4C)cc3)cc21
• InChI: InChI=1S/C34H33ClN4OS/c1-21-10-6-7-12-30(21)40-24-15-13-23(14-16-24)39-32(31(37-33(39)41)28-11-8-9-17-36-28)26-18-25-22(2)20-34(3,4)38(5)29(25)19-27(26)35/h6-20,31-32H,1-5H3,(H,37,41)
• InChIKey: LVOPEWVOQNFMHT-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 40.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.19
LogP ≤ 5	8.64
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-(2-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-[4-(2-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133183516) is 5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-[4-(2-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-[4-(2-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione is CC1=CC(C)(C)N(C)c2cc(Cl)c(C3C(c4ccccn4)NC(=S)N3c3ccc(Oc4ccccc4C)cc3)cc21.

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

The InChIKey is LVOPEWVOQNFMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClN4OS/c1-21-10-6-7-12-30(21)40-24-15-13-23(14-16-24)39-32(31(37-33(39)41)28-11-8-9-17-36-28)26-18-25-22(2)20-34(3,4)38(5)29(25)19-27(26)35/h6-20,31-32H,1-5H3,(H,37,41).

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

5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-[4-(2-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 581.19 g/mol, XLogP of 8.64, 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-(2-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133183516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).