(4R,5R)-5-(5-methyl-1H-pyrrol-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C22H24N4OS — CID 100602901

IUPAC(4R,5R)-5-(5-methyl-1H-pyrrol-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)[nH]1
InChIInChI=1S/C22H24N4OS/c1-14(2)27-17-10-8-16(9-11-17)26-21(19-12-7-15(3)24-19)20(25-22(26)28)18-6-4-5-13-23-18/h4-14,20-21,24H,1-3H3,(H,25,28)/t20-,21-/m0/s1
InChIKeyOAVOLYHEWPKQHO-SFTDATJTSA-N
MW392.53 g/mol
LogP4.68
Rot. Bonds5

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

(4R,5R)-5-(5-methyl-1H-pyrrol-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100602901) has the molecular formula C22H24N4OS and a molecular weight of 392.53 g/mol. Its IUPAC name is (4R,5R)-5-(5-methyl-1H-pyrrol-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name(4R,5R)-5-(5-methyl-1H-pyrrol-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID100602901
Molecular FormulaC22H24N4OS
Molecular Weight392.53 g/mol
Exact Mass392.17
IUPAC Name(4R,5R)-5-(5-methyl-1H-pyrrol-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)[nH]1
InChIInChI=1S/C22H24N4OS/c1-14(2)27-17-10-8-16(9-11-17)26-21(19-12-7-15(3)24-19)20(25-22(26)28)18-6-4-5-13-23-18/h4-14,20-21,24H,1-3H3,(H,25,28)/t20-,21-/m0/s1
InChIKeyOAVOLYHEWPKQHO-SFTDATJTSA-N
XLogP4.68
TPSA53.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133182638
(4S,5S)-1-(4-cyclopentyloxyphenyl)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100609884
(4R,5S)-1-(4-cyclopentyloxyphenyl)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100609903
(4S,5R)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100596960
(4R,5S)-5-(5-methylthiophen-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100596598
5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133243987
(4R,5S)-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100598648
(4R,5R)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-yl-5-thiophen-2-ylimidazolidine-2-thione
CID 100596502
(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)-1-(4-fluoro-3-methylphenyl)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100503713
(4S,5R)-5-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100599011

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-(5-methyl-1H-pyrrol-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of (4R,5R)-5-(5-methyl-1H-pyrrol-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100602901) is (4R,5R)-5-(5-methyl-1H-pyrrol-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for (4R,5R)-5-(5-methyl-1H-pyrrol-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for (4R,5R)-5-(5-methyl-1H-pyrrol-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)[nH]1.
What is the InChIKey of (4R,5R)-5-(5-methyl-1H-pyrrol-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is OAVOLYHEWPKQHO-SFTDATJTSA-N. The full InChI is InChI=1S/C22H24N4OS/c1-14(2)27-17-10-8-16(9-11-17)26-21(19-12-7-15(3)24-19)20(25-22(26)28)18-6-4-5-13-23-18/h4-14,20-21,24H,1-3H3,(H,25,28)/t20-,21-/m0/s1.
What are the key properties of (4R,5R)-5-(5-methyl-1H-pyrrol-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
(4R,5R)-5-(5-methyl-1H-pyrrol-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 392.53 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-(5-methyl-1H-pyrrol-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100602901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).