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

C25H31ClN4S — CID 125054758

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

(4S,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-(2-methylpropyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 125054758) has the molecular formula C25H31ClN4S and a molecular weight of 455.07 g/mol. Its IUPAC name is (4S,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-(2-methylpropyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-(2-methylpropyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 125054758
• Molecular Formula: C25H31ClN4S
• Molecular Weight: 455.07 g/mol
• Exact Mass: 454.20
• IUPAC Name: (4S,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-(2-methylpropyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CC1=CC(C)(C)N(C)c2cc(Cl)c([C@H]3[C@@H](c4ccccn4)NC(=S)N3CC(C)C)cc21
• InChI: InChI=1S/C25H31ClN4S/c1-15(2)14-30-23(22(28-24(30)31)20-9-7-8-10-27-20)18-11-17-16(3)13-25(4,5)29(6)21(17)12-19(18)26/h7-13,15,22-23H,14H2,1-6H3,(H,28,31)/t22-,23+/m1/s1
• InChIKey: NMDWFJLAMXJMRM-PKTZIBPZSA-N
• XLogP: 6.00
• TPSA: 31.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.07
LogP ≤ 5	6.00
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 (4S,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-(2-methylpropyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4S,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-(2-methylpropyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 125054758) is (4S,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-(2-methylpropyl)-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4S,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-(2-methylpropyl)-4-pyridin-2-ylimidazolidine-2-thione is CC1=CC(C)(C)N(C)c2cc(Cl)c([C@H]3[C@@H](c4ccccn4)NC(=S)N3CC(C)C)cc21.

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

The InChIKey is NMDWFJLAMXJMRM-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H31ClN4S/c1-15(2)14-30-23(22(28-24(30)31)20-9-7-8-10-27-20)18-11-17-16(3)13-25(4,5)29(6)21(17)12-19(18)26/h7-13,15,22-23H,14H2,1-6H3,(H,28,31)/t22-,23+/m1/s1.

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

(4S,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-(2-methylpropyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 455.07 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-(2-methylpropyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 125054758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).