(4R,5R)-1-(furan-2-ylmethyl)-4-pyridin-2-yl-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidine-2-thione

C26H28N4OS — CID 125080278

About (4R,5R)-1-(furan-2-ylmethyl)-4-pyridin-2-yl-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidine-2-thione

(4R,5R)-1-(furan-2-ylmethyl)-4-pyridin-2-yl-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidine-2-thione (PubChem CID 125080278) has the molecular formula C26H28N4OS and a molecular weight of 444.60 g/mol. Its IUPAC name is (4R,5R)-1-(furan-2-ylmethyl)-4-pyridin-2-yl-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5R)-1-(furan-2-ylmethyl)-4-pyridin-2-yl-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidine-2-thione
• PubChem CID: 125080278
• Molecular Formula: C26H28N4OS
• Molecular Weight: 444.60 g/mol
• Exact Mass: 444.20
• IUPAC Name: (4R,5R)-1-(furan-2-ylmethyl)-4-pyridin-2-yl-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidine-2-thione
• SMILES: CC1=CC(C)(C)N(C)c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccco3)cc21
• InChI: InChI=1S/C26H28N4OS/c1-17-15-26(2,3)29(4)22-11-10-18(14-20(17)22)24-23(21-9-5-6-12-27-21)28-25(32)30(24)16-19-8-7-13-31-19/h5-15,23-24H,16H2,1-4H3,(H,28,32)/t23-,24+/m0/s1
• InChIKey: RCYQRVNOKPDISO-BJKOFHAPSA-N
• XLogP: 5.48
• TPSA: 44.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.60
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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)-1-(furan-2-ylmethyl)-4-pyridin-2-yl-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidine-2-thione?

The IUPAC name of (4R,5R)-1-(furan-2-ylmethyl)-4-pyridin-2-yl-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidine-2-thione (CID 125080278) is (4R,5R)-1-(furan-2-ylmethyl)-4-pyridin-2-yl-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidine-2-thione.

What is the SMILES notation for (4R,5R)-1-(furan-2-ylmethyl)-4-pyridin-2-yl-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidine-2-thione?

The canonical SMILES for (4R,5R)-1-(furan-2-ylmethyl)-4-pyridin-2-yl-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidine-2-thione is CC1=CC(C)(C)N(C)c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccco3)cc21.

What is the InChIKey of (4R,5R)-1-(furan-2-ylmethyl)-4-pyridin-2-yl-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidine-2-thione?

The InChIKey is RCYQRVNOKPDISO-BJKOFHAPSA-N. The full InChI is InChI=1S/C26H28N4OS/c1-17-15-26(2,3)29(4)22-11-10-18(14-20(17)22)24-23(21-9-5-6-12-27-21)28-25(32)30(24)16-19-8-7-13-31-19/h5-15,23-24H,16H2,1-4H3,(H,28,32)/t23-,24+/m0/s1.

What are the key properties of (4R,5R)-1-(furan-2-ylmethyl)-4-pyridin-2-yl-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidine-2-thione?

(4R,5R)-1-(furan-2-ylmethyl)-4-pyridin-2-yl-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidine-2-thione has a molecular weight of 444.60 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-1-(furan-2-ylmethyl)-4-pyridin-2-yl-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidine-2-thione is sourced from PubChem (CID 125080278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).