5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione

C23H27N5OS — CID 133222444

IUPAC5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCOCCN1C(=S)NC(c2ccccn2)C1c1cc(C)n(-c2ncccc2C)c1C
InChIInChI=1S/C23H27N5OS/c1-15-8-7-11-25-22(15)28-16(2)14-18(17(28)3)21-20(19-9-5-6-10-24-19)26-23(30)27(21)12-13-29-4/h5-11,14,20-21H,12-13H2,1-4H3,(H,26,30)
InChIKeyBOZBNIUWKDGKDL-UHFFFAOYSA-N
MW421.57 g/mol
LogP3.81
Rot. Bonds6

About 5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione

5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133222444) has the molecular formula C23H27N5OS and a molecular weight of 421.57 g/mol. Its IUPAC name is 5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID133222444
Molecular FormulaC23H27N5OS
Molecular Weight421.57 g/mol
Exact Mass421.19
IUPAC Name5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCOCCN1C(=S)NC(c2ccccn2)C1c1cc(C)n(-c2ncccc2C)c1C
InChIInChI=1S/C23H27N5OS/c1-15-8-7-11-25-22(15)28-16(2)14-18(17(28)3)21-20(19-9-5-6-10-24-19)26-23(30)27(21)12-13-29-4/h5-11,14,20-21H,12-13H2,1-4H3,(H,26,30)
InChIKeyBOZBNIUWKDGKDL-UHFFFAOYSA-N
XLogP3.81
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133222411
5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133222414
5-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133222405
5-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133222410
3-[(4R,5S)-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
CID 100668736
5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-1-(2-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133183089
5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-propyl-4-pyridin-2-ylimidazolidine-2-thione
CID 133221935
5-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methoxypropyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133222586
(4S,5S)-1-cyclopentyl-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100525722
3-[(4S,5R)-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide
CID 100676338
3-[5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide
CID 133218424
3-[(4R,5R)-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide
CID 100699035

Frequently Asked Questions

What is the IUPAC name of 5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of 5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133222444) is 5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for 5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for 5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione is COCCN1C(=S)NC(c2ccccn2)C1c1cc(C)n(-c2ncccc2C)c1C.
What is the InChIKey of 5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is BOZBNIUWKDGKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5OS/c1-15-8-7-11-25-22(15)28-16(2)14-18(17(28)3)21-20(19-9-5-6-10-24-19)26-23(30)27(21)12-13-29-4/h5-11,14,20-21H,12-13H2,1-4H3,(H,26,30).
What are the key properties of 5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione?
5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 421.57 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133222444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).