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

C23H24N4O3S — CID 133181946

IUPAC5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-1-(2-hydroxyethyl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1cc(C2C(c3ccccn3)NC(=S)N2CCO)c(C)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C23H24N4O3S/c1-14-11-17(15(2)27(14)16-6-7-19-20(12-16)30-13-29-19)22-21(18-5-3-4-8-24-18)25-23(31)26(22)9-10-28/h3-8,11-12,21-22,28H,9-10,13H2,1-2H3,(H,25,31)
InChIKeyRJIQGYQIOXACRZ-UHFFFAOYSA-N
MW436.54 g/mol
LogP3.18
Rot. Bonds5

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

5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-1-(2-hydroxyethyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133181946) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is 5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-1-(2-hydroxyethyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-1-(2-hydroxyethyl)-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID133181946
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-1-(2-hydroxyethyl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1cc(C2C(c3ccccn3)NC(=S)N2CCO)c(C)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C23H24N4O3S/c1-14-11-17(15(2)27(14)16-6-7-19-20(12-16)30-13-29-19)22-21(18-5-3-4-8-24-18)25-23(31)26(22)9-10-28/h3-8,11-12,21-22,28H,9-10,13H2,1-2H3,(H,25,31)
InChIKeyRJIQGYQIOXACRZ-UHFFFAOYSA-N
XLogP3.18
TPSA71.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-1-(2-hydroxyethyl)-4-pyridin-2-ylimidazolidine-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4S,5R)-5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide
CID 100690812
(4R,5R)-5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione
CID 100525338
3-[(4S,5R)-5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide
CID 100716913
1-(1,3-benzodioxol-5-yl)-5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133157012
5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-(3-hydroxypropyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133182085
1-(1,3-benzodioxol-5-yl)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133157014
(4R,5S)-5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100501208
(4R,5S)-5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100599988
1-(1,3-benzodioxol-5-yl)-5-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133157029
1-[2-(dimethylamino)ethyl]-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133223412
5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(3-hydroxypropyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133182109
N-[4-[5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide
CID 133242798

Frequently Asked Questions

What is the IUPAC name of 5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-1-(2-hydroxyethyl)-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of 5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-1-(2-hydroxyethyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133181946) is 5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-1-(2-hydroxyethyl)-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for 5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-1-(2-hydroxyethyl)-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for 5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-1-(2-hydroxyethyl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(C2C(c3ccccn3)NC(=S)N2CCO)c(C)n1-c1ccc2c(c1)OCO2.
What is the InChIKey of 5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-1-(2-hydroxyethyl)-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is RJIQGYQIOXACRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-14-11-17(15(2)27(14)16-6-7-19-20(12-16)30-13-29-19)22-21(18-5-3-4-8-24-18)25-23(31)26(22)9-10-28/h3-8,11-12,21-22,28H,9-10,13H2,1-2H3,(H,25,31).
What are the key properties of 5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-1-(2-hydroxyethyl)-4-pyridin-2-ylimidazolidine-2-thione?
5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-1-(2-hydroxyethyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 436.54 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-1-(2-hydroxyethyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133181946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).