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

C29H32N4OS — CID 125079798

IUPAC(4S,5R)-1-(4-ethoxyphenyl)-4-pyridin-2-yl-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidine-2-thione
SMILESCCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc3c(c2)C(C)=CC(C)(C)N3C)cc1
InChIInChI=1S/C29H32N4OS/c1-6-34-22-13-11-21(12-14-22)33-27(26(31-28(33)35)24-9-7-8-16-30-24)20-10-15-25-23(17-20)19(2)18-29(3,4)32(25)5/h7-18,26-27H,6H2,1-5H3,(H,31,35)/t26-,27-/m1/s1
InChIKeyOUGJGGMCNHRKDD-KAYWLYCHSA-N
MW484.67 g/mol
LogP6.29
Rot. Bonds5

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

(4S,5R)-1-(4-ethoxyphenyl)-4-pyridin-2-yl-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidine-2-thione (PubChem CID 125079798) has the molecular formula C29H32N4OS and a molecular weight of 484.67 g/mol. Its IUPAC name is (4S,5R)-1-(4-ethoxyphenyl)-4-pyridin-2-yl-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidine-2-thione.

Molecular Properties

Compound Name(4S,5R)-1-(4-ethoxyphenyl)-4-pyridin-2-yl-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidine-2-thione
PubChem CID125079798
Molecular FormulaC29H32N4OS
Molecular Weight484.67 g/mol
Exact Mass484.23
IUPAC Name(4S,5R)-1-(4-ethoxyphenyl)-4-pyridin-2-yl-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidine-2-thione
SMILESCCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc3c(c2)C(C)=CC(C)(C)N3C)cc1
InChIInChI=1S/C29H32N4OS/c1-6-34-22-13-11-21(12-14-22)33-27(26(31-28(33)35)24-9-7-8-16-30-24)20-10-15-25-23(17-20)19(2)18-29(3,4)32(25)5/h7-18,26-27H,6H2,1-5H3,(H,31,35)/t26-,27-/m1/s1
InChIKeyOUGJGGMCNHRKDD-KAYWLYCHSA-N
XLogP6.29
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.67
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-4-pyridin-2-yl-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidine-2-thione
CID 133157654
(4R,5S)-1-(4-bromophenyl)-4-pyridin-2-yl-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidine-2-thione
CID 125079369
(4R,5R)-1-(4-bromophenyl)-4-pyridin-2-yl-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidine-2-thione
CID 125079372
1-[4-(dimethylamino)phenyl]-4-pyridin-2-yl-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidine-2-thione
CID 133156456
5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133156122
1-methyl-4-pyridin-2-yl-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidine-2-thione
CID 133221337
1-[(4-methoxyphenyl)methyl]-4-pyridin-2-yl-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidine-2-thione
CID 133181201
(4S,5S)-1-cyclopentyl-4-pyridin-2-yl-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidine-2-thione
CID 125078924
(4R,5R)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-yl-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidine-2-thione
CID 125080594
(4R,5S)-4-pyridin-2-yl-1-(pyridin-3-ylmethyl)-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidine-2-thione
CID 125079407
(4R,5R)-1-(furan-2-ylmethyl)-4-pyridin-2-yl-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidine-2-thione
CID 125080278
(4R,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-phenyl-4-pyridin-2-ylimidazolidine-2-thione
CID 125080629

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-1-(4-ethoxyphenyl)-4-pyridin-2-yl-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidine-2-thione?
The IUPAC name of (4S,5R)-1-(4-ethoxyphenyl)-4-pyridin-2-yl-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidine-2-thione (CID 125079798) is (4S,5R)-1-(4-ethoxyphenyl)-4-pyridin-2-yl-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidine-2-thione.
What is the SMILES notation for (4S,5R)-1-(4-ethoxyphenyl)-4-pyridin-2-yl-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidine-2-thione?
The canonical SMILES for (4S,5R)-1-(4-ethoxyphenyl)-4-pyridin-2-yl-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidine-2-thione is CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc3c(c2)C(C)=CC(C)(C)N3C)cc1.
What is the InChIKey of (4S,5R)-1-(4-ethoxyphenyl)-4-pyridin-2-yl-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidine-2-thione?
The InChIKey is OUGJGGMCNHRKDD-KAYWLYCHSA-N. The full InChI is InChI=1S/C29H32N4OS/c1-6-34-22-13-11-21(12-14-22)33-27(26(31-28(33)35)24-9-7-8-16-30-24)20-10-15-25-23(17-20)19(2)18-29(3,4)32(25)5/h7-18,26-27H,6H2,1-5H3,(H,31,35)/t26-,27-/m1/s1.
What are the key properties of (4S,5R)-1-(4-ethoxyphenyl)-4-pyridin-2-yl-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidine-2-thione?
(4S,5R)-1-(4-ethoxyphenyl)-4-pyridin-2-yl-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidine-2-thione has a molecular weight of 484.67 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-1-(4-ethoxyphenyl)-4-pyridin-2-yl-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidine-2-thione is sourced from PubChem (CID 125079798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).