1-butyl-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

C24H28N4OS — CID 133222335

IUPAC1-butyl-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESCCCCN1C(=S)NC(c2ccccn2)C1c1ccc(C)n1-c1ccc(OC)cc1
InChIInChI=1S/C24H28N4OS/c1-4-5-16-27-23(22(26-24(27)30)20-8-6-7-15-25-20)21-14-9-17(2)28(21)18-10-12-19(29-3)13-11-18/h6-15,22-23H,4-5,16H2,1-3H3,(H,26,30)
InChIKeyGRZMJXVVOOOQPW-UHFFFAOYSA-N
MW420.58 g/mol
LogP4.96
Rot. Bonds7

About 1-butyl-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

1-butyl-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133222335) has the molecular formula C24H28N4OS and a molecular weight of 420.58 g/mol. Its IUPAC name is 1-butyl-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name1-butyl-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID133222335
Molecular FormulaC24H28N4OS
Molecular Weight420.58 g/mol
Exact Mass420.20
IUPAC Name1-butyl-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESCCCCN1C(=S)NC(c2ccccn2)C1c1ccc(C)n1-c1ccc(OC)cc1
InChIInChI=1S/C24H28N4OS/c1-4-5-16-27-23(22(26-24(27)30)20-8-6-7-15-25-20)21-14-9-17(2)28(21)18-10-12-19(29-3)13-11-18/h6-15,22-23H,4-5,16H2,1-3H3,(H,26,30)
InChIKeyGRZMJXVVOOOQPW-UHFFFAOYSA-N
XLogP4.96
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 54.96
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

1-butyl-5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133222218
3-[(4R,5S)-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide
CID 100732713
N-(4-fluorophenyl)-3-[(4S,5S)-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100694123
(4S,5S)-1-cyclopentyl-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100527860
N-(2-fluorophenyl)-3-[(4R,5R)-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100701420
5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-propyl-4-pyridin-2-ylimidazolidine-2-thione
CID 133221925
1-[(4-methoxyphenyl)methyl]-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133181223
(4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100515744
(4R,5S)-1-(4-fluoro-3-methylphenyl)-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100503791
1-butyl-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133222251
5-(5-methyl-1-phenylpyrrol-2-yl)-1-(2-morpholin-4-ylethyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133223017
2-methoxy-N-[4-[(4R,5S)-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
CID 100572080

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of 1-butyl-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133222335) is 1-butyl-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for 1-butyl-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for 1-butyl-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is CCCCN1C(=S)NC(c2ccccn2)C1c1ccc(C)n1-c1ccc(OC)cc1.
What is the InChIKey of 1-butyl-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is GRZMJXVVOOOQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4OS/c1-4-5-16-27-23(22(26-24(27)30)20-8-6-7-15-25-20)21-14-9-17(2)28(21)18-10-12-19(29-3)13-11-18/h6-15,22-23H,4-5,16H2,1-3H3,(H,26,30).
What are the key properties of 1-butyl-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?
1-butyl-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 420.58 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133222335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).