5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione

C23H25ClN4OS — CID 133222411

IUPAC5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCOCCN1C(=S)NC(c2ccccn2)C1c1cc(C)n(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C23H25ClN4OS/c1-15-14-19(16(2)28(15)18-9-7-17(24)8-10-18)22-21(20-6-4-5-11-25-20)26-23(30)27(22)12-13-29-3/h4-11,14,21-22H,12-13H2,1-3H3,(H,26,30)
InChIKeyLREXXCJUHPAWMS-UHFFFAOYSA-N
MW441.00 g/mol
LogP4.76
Rot. Bonds6

About 5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione

5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133222411) has the molecular formula C23H25ClN4OS and a molecular weight of 441.00 g/mol. Its IUPAC name is 5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID133222411
Molecular FormulaC23H25ClN4OS
Molecular Weight441.00 g/mol
Exact Mass440.14
IUPAC Name5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCOCCN1C(=S)NC(c2ccccn2)C1c1cc(C)n(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C23H25ClN4OS/c1-15-14-19(16(2)28(15)18-9-7-17(24)8-10-18)22-21(20-6-4-5-11-25-20)26-23(30)27(22)12-13-29-3/h4-11,14,21-22H,12-13H2,1-3H3,(H,26,30)
InChIKeyLREXXCJUHPAWMS-UHFFFAOYSA-N
XLogP4.76
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.00
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133222410
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-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133222444
5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-propyl-4-pyridin-2-ylimidazolidine-2-thione
CID 133221925
3-[5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide
CID 133209479
5-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-propyl-4-pyridin-2-ylimidazolidine-2-thione
CID 133221915
3-[5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
CID 133208498
1-[2-(dimethylamino)ethyl]-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133223412
5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133157861
1-butyl-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133222251
3-[(4R,5R)-5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide
CID 100697635

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of 5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133222411) is 5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for 5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for 5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione is COCCN1C(=S)NC(c2ccccn2)C1c1cc(C)n(-c2ccc(Cl)cc2)c1C.
What is the InChIKey of 5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is LREXXCJUHPAWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4OS/c1-15-14-19(16(2)28(15)18-9-7-17(24)8-10-18)22-21(20-6-4-5-11-25-20)26-23(30)27(22)12-13-29-3/h4-11,14,21-22H,12-13H2,1-3H3,(H,26,30).
What are the key properties of 5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione?
5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 441.00 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133222411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).