(4R,5R)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-yl-5-thiophen-2-ylimidazolidine-2-thione

C21H21N3OS2 — CID 100596502

IUPAC(4R,5R)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-yl-5-thiophen-2-ylimidazolidine-2-thione
SMILESCC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccs2)cc1
InChIInChI=1S/C21H21N3OS2/c1-14(2)25-16-10-8-15(9-11-16)24-20(18-7-5-13-27-18)19(23-21(24)26)17-6-3-4-12-22-17/h3-14,19-20H,1-2H3,(H,23,26)/t19-,20-/m0/s1
InChIKeyJTKWLIYAUQBBTG-PMACEKPBSA-N
MW395.55 g/mol
LogP5.11
Rot. Bonds5

About (4R,5R)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-yl-5-thiophen-2-ylimidazolidine-2-thione

(4R,5R)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-yl-5-thiophen-2-ylimidazolidine-2-thione (PubChem CID 100596502) has the molecular formula C21H21N3OS2 and a molecular weight of 395.55 g/mol. Its IUPAC name is (4R,5R)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-yl-5-thiophen-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name(4R,5R)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-yl-5-thiophen-2-ylimidazolidine-2-thione
PubChem CID100596502
Molecular FormulaC21H21N3OS2
Molecular Weight395.55 g/mol
Exact Mass395.11
IUPAC Name(4R,5R)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-yl-5-thiophen-2-ylimidazolidine-2-thione
SMILESCC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccs2)cc1
InChIInChI=1S/C21H21N3OS2/c1-14(2)25-16-10-8-15(9-11-16)24-20(18-7-5-13-27-18)19(23-21(24)26)17-6-3-4-12-22-17/h3-14,19-20H,1-2H3,(H,23,26)/t19-,20-/m0/s1
InChIKeyJTKWLIYAUQBBTG-PMACEKPBSA-N
XLogP5.11
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.55
LogP ≤ 55.11
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-(4-methoxyphenyl)-4-pyridin-2-yl-5-thiophen-2-ylimidazolidine-2-thione
CID 133155936
(4R,5S)-5-(5-methylthiophen-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100596598
(4R,5S)-5-(5-bromothiophen-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100596688
(4R,5R)-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-yl-5-thiophen-2-ylimidazolidine-2-thione
CID 100603590
(4S,5R)-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-yl-5-thiophen-2-ylimidazolidine-2-thione
CID 100603602
1-(4-hydroxyphenyl)-4-pyridin-2-yl-5-thiophen-2-ylimidazolidine-2-thione
CID 133156276
(4S,5R)-5-(1-ethylpyrrol-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100602670
(4S,5S)-1-(4-bromo-3-methylphenyl)-4-pyridin-2-yl-5-thiophen-2-ylimidazolidine-2-thione
CID 100504361
(4R,5R)-5-(5-methyl-1H-pyrrol-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100602901
(4R,5R)-5-(1-methylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100602720
(4R,5S)-1-(4-propan-2-yloxyphenyl)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100600598
(4S,5R)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100596960

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-yl-5-thiophen-2-ylimidazolidine-2-thione?
The IUPAC name of (4R,5R)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-yl-5-thiophen-2-ylimidazolidine-2-thione (CID 100596502) is (4R,5R)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-yl-5-thiophen-2-ylimidazolidine-2-thione.
What is the SMILES notation for (4R,5R)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-yl-5-thiophen-2-ylimidazolidine-2-thione?
The canonical SMILES for (4R,5R)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-yl-5-thiophen-2-ylimidazolidine-2-thione is CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccs2)cc1.
What is the InChIKey of (4R,5R)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-yl-5-thiophen-2-ylimidazolidine-2-thione?
The InChIKey is JTKWLIYAUQBBTG-PMACEKPBSA-N. The full InChI is InChI=1S/C21H21N3OS2/c1-14(2)25-16-10-8-15(9-11-16)24-20(18-7-5-13-27-18)19(23-21(24)26)17-6-3-4-12-22-17/h3-14,19-20H,1-2H3,(H,23,26)/t19-,20-/m0/s1.
What are the key properties of (4R,5R)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-yl-5-thiophen-2-ylimidazolidine-2-thione?
(4R,5R)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-yl-5-thiophen-2-ylimidazolidine-2-thione has a molecular weight of 395.55 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-yl-5-thiophen-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100596502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).