5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-(3-hydroxypropyl)-4-pyridin-2-ylimidazolidine-2-thione

C23H26N4OS — CID 133182085

IUPAC5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-(3-hydroxypropyl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1cc(C2C(c3ccccn3)NC(=S)N2CCCO)c(C)n1-c1ccccc1
InChIInChI=1S/C23H26N4OS/c1-16-15-19(17(2)27(16)18-9-4-3-5-10-18)22-21(20-11-6-7-12-24-20)25-23(29)26(22)13-8-14-28/h3-7,9-12,15,21-22,28H,8,13-14H2,1-2H3,(H,25,29)
InChIKeyGQALRJUWVACGBY-UHFFFAOYSA-N
MW406.56 g/mol
LogP3.84
Rot. Bonds6

About 5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-(3-hydroxypropyl)-4-pyridin-2-ylimidazolidine-2-thione

5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-(3-hydroxypropyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133182085) has the molecular formula C23H26N4OS and a molecular weight of 406.56 g/mol. Its IUPAC name is 5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-(3-hydroxypropyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-(3-hydroxypropyl)-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID133182085
Molecular FormulaC23H26N4OS
Molecular Weight406.56 g/mol
Exact Mass406.18
IUPAC Name5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-(3-hydroxypropyl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1cc(C2C(c3ccccn3)NC(=S)N2CCCO)c(C)n1-c1ccccc1
InChIInChI=1S/C23H26N4OS/c1-16-15-19(17(2)27(16)18-9-4-3-5-10-18)22-21(20-11-6-7-12-24-20)25-23(29)26(22)13-8-14-28/h3-7,9-12,15,21-22,28H,8,13-14H2,1-2H3,(H,25,29)
InChIKeyGQALRJUWVACGBY-UHFFFAOYSA-N
XLogP3.84
TPSA53.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 53.84
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-pyridin-3-ylpyrrol-3-yl)-1-(3-hydroxypropyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133182056
5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(3-hydroxypropyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133182109
1-[2-(dimethylamino)ethyl]-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133223412
methyl 4-[3-[3-(3-hydroxypropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 133155422
5-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-hydroxypropyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133182095
1-butyl-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133222251
5-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-1-(3-hydroxypropyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133182058
5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-(2-methylpropyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133222068
5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-1-propyl-4-pyridin-2-ylimidazolidine-2-thione
CID 133221876
5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-propyl-4-pyridin-2-ylimidazolidine-2-thione
CID 133221925
2-[(4S,5R)-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
CID 100658051
1-[3-(dimethylamino)propyl]-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133223258

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-(3-hydroxypropyl)-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of 5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-(3-hydroxypropyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133182085) is 5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-(3-hydroxypropyl)-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for 5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-(3-hydroxypropyl)-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for 5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-(3-hydroxypropyl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(C2C(c3ccccn3)NC(=S)N2CCCO)c(C)n1-c1ccccc1.
What is the InChIKey of 5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-(3-hydroxypropyl)-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is GQALRJUWVACGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4OS/c1-16-15-19(17(2)27(16)18-9-4-3-5-10-18)22-21(20-11-6-7-12-24-20)25-23(29)26(22)13-8-14-28/h3-7,9-12,15,21-22,28H,8,13-14H2,1-2H3,(H,25,29).
What are the key properties of 5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-(3-hydroxypropyl)-4-pyridin-2-ylimidazolidine-2-thione?
5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-(3-hydroxypropyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 406.56 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-(3-hydroxypropyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133182085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).