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

C23H25BrN4OS — CID 133222414

IUPAC5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCOCCN1C(=S)NC(c2ccccn2)C1c1cc(C)n(-c2ccc(Br)cc2)c1C
InChIInChI=1S/C23H25BrN4OS/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)
InChIKeyQOKKFRDKDJUDJU-UHFFFAOYSA-N
MW485.45 g/mol
LogP4.87
Rot. Bonds6

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

5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133222414) has the molecular formula C23H25BrN4OS and a molecular weight of 485.45 g/mol. Its IUPAC name is 5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID133222414
Molecular FormulaC23H25BrN4OS
Molecular Weight485.45 g/mol
Exact Mass484.09
IUPAC Name5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCOCCN1C(=S)NC(c2ccccn2)C1c1cc(C)n(-c2ccc(Br)cc2)c1C
InChIInChI=1S/C23H25BrN4OS/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)
InChIKeyQOKKFRDKDJUDJU-UHFFFAOYSA-N
XLogP4.87
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.45
LogP ≤ 54.87
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-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133222411
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
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
ethyl 2-[5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate
CID 133155500
5-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methoxypropyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133222586
3-[(4S,5S)-5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide
CID 100716265
5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133156003
1-[2-(dimethylamino)ethyl]-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133223412
3-[5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide
CID 133209646
1-butyl-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133222251

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of 5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133222414) is 5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for 5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for 5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione is COCCN1C(=S)NC(c2ccccn2)C1c1cc(C)n(-c2ccc(Br)cc2)c1C.
What is the InChIKey of 5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is QOKKFRDKDJUDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN4OS/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-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione?
5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 485.45 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133222414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).