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

C24H29ClN4S — CID 125055209

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

(4R,5R)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-propyl-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 125055209) 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-propyl-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5R)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-propyl-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 125055209
• 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-propyl-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc2c(cc1Cl)N(C)C(C)(C)C=C2C
• InChI: InChI=1S/C24H29ClN4S/c1-6-11-29-22(21(27-23(29)30)19-9-7-8-10-26-19)17-12-16-15(2)14-24(3,4)28(5)20(16)13-18(17)25/h7-10,12-14,21-22H,6,11H2,1-5H3,(H,27,30)/t21-,22+/m0/s1
• InChIKey: OVKVSWIAFFBOTG-FCHUYYIVSA-N
• XLogP: 5.75
• TPSA: 31.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• 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-propyl-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4R,5R)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-propyl-4-pyridin-2-ylimidazolidine-2-thione (CID 125055209) is (4R,5R)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-propyl-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-propyl-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for (4R,5R)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-propyl-4-pyridin-2-ylimidazolidine-2-thione is CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc2c(cc1Cl)N(C)C(C)(C)C=C2C.

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

The InChIKey is OVKVSWIAFFBOTG-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H29ClN4S/c1-6-11-29-22(21(27-23(29)30)19-9-7-8-10-26-19)17-12-16-15(2)14-24(3,4)28(5)20(16)13-18(17)25/h7-10,12-14,21-22H,6,11H2,1-5H3,(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-propyl-4-pyridin-2-ylimidazolidine-2-thione?

(4R,5R)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-propyl-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 441.04 g/mol, XLogP of 5.75, 4 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-propyl-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 125055209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).