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

C24H29ClN4S — CID 125056305

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

(4R,5R)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 125056305) has the molecular formula C24H29ClN4S and a molecular weight of 441.04 g/mol. Its IUPAC name is (4R,5R)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5R)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 125056305
• Molecular Formula: C24H29ClN4S
• Molecular Weight: 441.04 g/mol
• Exact Mass: 440.18
• IUPAC Name: (4R,5R)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CC1=CC(C)(C)N(C)c2cc(Cl)c([C@@H]3[C@H](c4ccccn4)NC(=S)N3C(C)C)cc21
• InChI: InChI=1S/C24H29ClN4S/c1-14(2)29-22(21(27-23(29)30)19-9-7-8-10-26-19)17-11-16-15(3)13-24(4,5)28(6)20(16)12-18(17)25/h7-14,21-22H,1-6H3,(H,27,30)/t21-,22+/m0/s1
• InChIKey: VJEGXGJRFFIKAG-FCHUYYIVSA-N
• XLogP: 5.75
• TPSA: 31.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.04
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4R,5R)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione (CID 125056305) is (4R,5R)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4R,5R)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione is CC1=CC(C)(C)N(C)c2cc(Cl)c([C@@H]3[C@H](c4ccccn4)NC(=S)N3C(C)C)cc21.

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

The InChIKey is VJEGXGJRFFIKAG-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H29ClN4S/c1-14(2)29-22(21(27-23(29)30)19-9-7-8-10-26-19)17-11-16-15(3)13-24(4,5)28(6)20(16)12-18(17)25/h7-14,21-22H,1-6H3,(H,27,30)/t21-,22+/m0/s1.

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

(4R,5R)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 441.04 g/mol, XLogP of 5.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 125056305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).