(4R,5S)-4-pyridin-2-yl-1-(pyridin-3-ylmethyl)-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidine-2-thione

C27H29N5S — CID 125079407

About (4R,5S)-4-pyridin-2-yl-1-(pyridin-3-ylmethyl)-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidine-2-thione

(4R,5S)-4-pyridin-2-yl-1-(pyridin-3-ylmethyl)-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidine-2-thione (PubChem CID 125079407) has the molecular formula C27H29N5S and a molecular weight of 455.63 g/mol. Its IUPAC name is (4R,5S)-4-pyridin-2-yl-1-(pyridin-3-ylmethyl)-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5S)-4-pyridin-2-yl-1-(pyridin-3-ylmethyl)-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidine-2-thione
• PubChem CID: 125079407
• Molecular Formula: C27H29N5S
• Molecular Weight: 455.63 g/mol
• Exact Mass: 455.21
• IUPAC Name: (4R,5S)-4-pyridin-2-yl-1-(pyridin-3-ylmethyl)-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)N3Cc3cccnc3)cc21
• InChI: InChI=1S/C27H29N5S/c1-18-15-27(2,3)31(4)23-11-10-20(14-21(18)23)25-24(22-9-5-6-13-29-22)30-26(33)32(25)17-19-8-7-12-28-16-19/h5-16,24-25H,17H2,1-4H3,(H,30,33)/t24-,25-/m0/s1
• InChIKey: NRJFYISLYALMEH-DQEYMECFSA-N
• XLogP: 5.28
• TPSA: 44.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.63
LogP ≤ 5	5.28
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,5S)-4-pyridin-2-yl-1-(pyridin-3-ylmethyl)-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidine-2-thione?

The IUPAC name of (4R,5S)-4-pyridin-2-yl-1-(pyridin-3-ylmethyl)-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidine-2-thione (CID 125079407) is (4R,5S)-4-pyridin-2-yl-1-(pyridin-3-ylmethyl)-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidine-2-thione.

What is the SMILES notation for (4R,5S)-4-pyridin-2-yl-1-(pyridin-3-ylmethyl)-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidine-2-thione?

The canonical SMILES for (4R,5S)-4-pyridin-2-yl-1-(pyridin-3-ylmethyl)-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)N3Cc3cccnc3)cc21.

What is the InChIKey of (4R,5S)-4-pyridin-2-yl-1-(pyridin-3-ylmethyl)-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidine-2-thione?

The InChIKey is NRJFYISLYALMEH-DQEYMECFSA-N. The full InChI is InChI=1S/C27H29N5S/c1-18-15-27(2,3)31(4)23-11-10-20(14-21(18)23)25-24(22-9-5-6-13-29-22)30-26(33)32(25)17-19-8-7-12-28-16-19/h5-16,24-25H,17H2,1-4H3,(H,30,33)/t24-,25-/m0/s1.

What are the key properties of (4R,5S)-4-pyridin-2-yl-1-(pyridin-3-ylmethyl)-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidine-2-thione?

(4R,5S)-4-pyridin-2-yl-1-(pyridin-3-ylmethyl)-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidine-2-thione has a molecular weight of 455.63 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S)-4-pyridin-2-yl-1-(pyridin-3-ylmethyl)-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidine-2-thione is sourced from PubChem (CID 125079407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).