5-(1-tert-butylpyrrol-3-yl)-1-(4-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C22H24N4OS — CID 133156313

IUPAC5-(1-tert-butylpyrrol-3-yl)-1-(4-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCC(C)(C)n1ccc(C2C(c3ccccn3)NC(=S)N2c2ccc(O)cc2)c1
InChIInChI=1S/C22H24N4OS/c1-22(2,3)25-13-11-15(14-25)20-19(18-6-4-5-12-23-18)24-21(28)26(20)16-7-9-17(27)10-8-16/h4-14,19-20,27H,1-3H3,(H,24,28)
InChIKeyLEECMHDQDTYMCQ-UHFFFAOYSA-N
MW392.53 g/mol
LogP4.52
Rot. Bonds3

About 5-(1-tert-butylpyrrol-3-yl)-1-(4-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

5-(1-tert-butylpyrrol-3-yl)-1-(4-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133156313) has the molecular formula C22H24N4OS and a molecular weight of 392.53 g/mol. Its IUPAC name is 5-(1-tert-butylpyrrol-3-yl)-1-(4-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name5-(1-tert-butylpyrrol-3-yl)-1-(4-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID133156313
Molecular FormulaC22H24N4OS
Molecular Weight392.53 g/mol
Exact Mass392.17
IUPAC Name5-(1-tert-butylpyrrol-3-yl)-1-(4-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCC(C)(C)n1ccc(C2C(c3ccccn3)NC(=S)N2c2ccc(O)cc2)c1
InChIInChI=1S/C22H24N4OS/c1-22(2,3)25-13-11-15(14-25)20-19(18-6-4-5-12-23-18)24-21(28)26(20)16-7-9-17(27)10-8-16/h4-14,19-20,27H,1-3H3,(H,24,28)
InChIKeyLEECMHDQDTYMCQ-UHFFFAOYSA-N
XLogP4.52
TPSA53.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133182697
5-(1-tert-butylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133243983
(4R,5R)-5-(1-tert-butylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100598171
(4R,5R)-5-(1-tert-butylpyrrol-3-yl)-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100511793
N-[4-[(4S,5R)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide
CID 100625991
N-[5-[(4R,5S)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide
CID 100586266
N-[4-[5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-chlorophenyl]-2-methoxyacetamide
CID 133243285
1-(4-hydroxyphenyl)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133156385
1-(4-hydroxyphenyl)-4-pyridin-2-yl-5-thiophen-2-ylimidazolidine-2-thione
CID 133156276
1-(4-fluorophenyl)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133182272
(4R,5R)-5-(1-methylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100602720
1-(4-fluoro-3-methylphenyl)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133224227

Frequently Asked Questions

What is the IUPAC name of 5-(1-tert-butylpyrrol-3-yl)-1-(4-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of 5-(1-tert-butylpyrrol-3-yl)-1-(4-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133156313) is 5-(1-tert-butylpyrrol-3-yl)-1-(4-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for 5-(1-tert-butylpyrrol-3-yl)-1-(4-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for 5-(1-tert-butylpyrrol-3-yl)-1-(4-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is CC(C)(C)n1ccc(C2C(c3ccccn3)NC(=S)N2c2ccc(O)cc2)c1.
What is the InChIKey of 5-(1-tert-butylpyrrol-3-yl)-1-(4-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is LEECMHDQDTYMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4OS/c1-22(2,3)25-13-11-15(14-25)20-19(18-6-4-5-12-23-18)24-21(28)26(20)16-7-9-17(27)10-8-16/h4-14,19-20,27H,1-3H3,(H,24,28).
What are the key properties of 5-(1-tert-butylpyrrol-3-yl)-1-(4-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
5-(1-tert-butylpyrrol-3-yl)-1-(4-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 392.53 g/mol, XLogP of 4.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-tert-butylpyrrol-3-yl)-1-(4-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133156313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).