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

C27H27ClN4S — CID 125080629

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

(4R,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-phenyl-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 125080629) has the molecular formula C27H27ClN4S and a molecular weight of 475.06 g/mol. Its IUPAC name is (4R,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-phenyl-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-phenyl-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 125080629
• Molecular Formula: C27H27ClN4S
• Molecular Weight: 475.06 g/mol
• Exact Mass: 474.16
• IUPAC Name: (4R,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-phenyl-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CC1=CC(C)(C)N(C)c2cc(Cl)c([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccccc3)cc21
• InChI: InChI=1S/C27H27ClN4S/c1-17-16-27(2,3)31(4)23-15-21(28)20(14-19(17)23)25-24(22-12-8-9-13-29-22)30-26(33)32(25)18-10-6-5-7-11-18/h5-16,24-25H,1-4H3,(H,30,33)/t24-,25-/m0/s1
• InChIKey: RYVFFLDGBQGHAH-DQEYMECFSA-N
• XLogP: 6.54
• TPSA: 31.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.06
LogP ≤ 5	6.54
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 (4R,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-phenyl-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4R,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-phenyl-4-pyridin-2-ylimidazolidine-2-thione (CID 125080629) is (4R,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-phenyl-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4R,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-phenyl-4-pyridin-2-ylimidazolidine-2-thione is CC1=CC(C)(C)N(C)c2cc(Cl)c([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccccc3)cc21.

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

The InChIKey is RYVFFLDGBQGHAH-DQEYMECFSA-N. The full InChI is InChI=1S/C27H27ClN4S/c1-17-16-27(2,3)31(4)23-15-21(28)20(14-19(17)23)25-24(22-12-8-9-13-29-22)30-26(33)32(25)18-10-6-5-7-11-18/h5-16,24-25H,1-4H3,(H,30,33)/t24-,25-/m0/s1.

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

(4R,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-phenyl-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 475.06 g/mol, XLogP of 6.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-phenyl-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 125080629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).