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

C24H28N4OS — CID 133222251

IUPAC1-butyl-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESCCCCN1C(=S)NC(c2ccccn2)C1c1cc(C)n(-c2ccc(O)cc2)c1C
InChIInChI=1S/C24H28N4OS/c1-4-5-14-27-23(22(26-24(27)30)21-8-6-7-13-25-21)20-15-16(2)28(17(20)3)18-9-11-19(29)12-10-18/h6-13,15,22-23,29H,4-5,14H2,1-3H3,(H,26,30)
InChIKeyUAPMDUOAHPRUHK-UHFFFAOYSA-N
MW420.58 g/mol
LogP4.97
Rot. Bonds6

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

1-butyl-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133222251) has the molecular formula C24H28N4OS and a molecular weight of 420.58 g/mol. Its IUPAC name is 1-butyl-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name1-butyl-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID133222251
Molecular FormulaC24H28N4OS
Molecular Weight420.58 g/mol
Exact Mass420.20
IUPAC Name1-butyl-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESCCCCN1C(=S)NC(c2ccccn2)C1c1cc(C)n(-c2ccc(O)cc2)c1C
InChIInChI=1S/C24H28N4OS/c1-4-5-14-27-23(22(26-24(27)30)21-8-6-7-13-25-21)20-15-16(2)28(17(20)3)18-9-11-19(29)12-10-18/h6-13,15,22-23,29H,4-5,14H2,1-3H3,(H,26,30)
InChIKeyUAPMDUOAHPRUHK-UHFFFAOYSA-N
XLogP4.97
TPSA53.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 54.97
H-Bond Donors ≤ 52
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-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-(3-hydroxypropyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133182085
5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(3-hydroxypropyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133182109
5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-propyl-4-pyridin-2-ylimidazolidine-2-thione
CID 133221925
5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133181258
1-[2-(dimethylamino)ethyl]-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133223412
3-[5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide
CID 133209648
2-[(4S,5S)-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
CID 100659001
methyl 4-[3-[3-(3-hydroxypropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 133155422
1-(4-ethoxyphenyl)-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133156176
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-pyridin-3-ylpyrrol-3-yl)-1-(3-hydroxypropyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133182056
1-(4-bromophenyl)-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133182725

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of 1-butyl-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133222251) is 1-butyl-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for 1-butyl-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for 1-butyl-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is CCCCN1C(=S)NC(c2ccccn2)C1c1cc(C)n(-c2ccc(O)cc2)c1C.
What is the InChIKey of 1-butyl-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is UAPMDUOAHPRUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4OS/c1-4-5-14-27-23(22(26-24(27)30)21-8-6-7-13-25-21)20-15-16(2)28(17(20)3)18-9-11-19(29)12-10-18/h6-13,15,22-23,29H,4-5,14H2,1-3H3,(H,26,30).
What are the key properties of 1-butyl-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?
1-butyl-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 420.58 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133222251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).