1-(2-hydroxyethyl)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

C21H22N4O2S — CID 133181971

IUPAC1-(2-hydroxyethyl)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESCOc1cccc(-n2cccc2C2C(c3ccccn3)NC(=S)N2CCO)c1
InChIInChI=1S/C21H22N4O2S/c1-27-16-7-4-6-15(14-16)24-11-5-9-18(24)20-19(17-8-2-3-10-22-17)23-21(28)25(20)12-13-26/h2-11,14,19-20,26H,12-13H2,1H3,(H,23,28)
InChIKeyQUTYVZCQTFHLPY-UHFFFAOYSA-N
MW394.50 g/mol
LogP2.85
Rot. Bonds6

About 1-(2-hydroxyethyl)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

1-(2-hydroxyethyl)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133181971) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID133181971
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name1-(2-hydroxyethyl)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESCOc1cccc(-n2cccc2C2C(c3ccccn3)NC(=S)N2CCO)c1
InChIInChI=1S/C21H22N4O2S/c1-27-16-7-4-6-15(14-16)24-11-5-9-18(24)20-19(17-8-2-3-10-22-17)23-21(28)25(20)12-13-26/h2-11,14,19-20,26H,12-13H2,1H3,(H,23,28)
InChIKeyQUTYVZCQTFHLPY-UHFFFAOYSA-N
XLogP2.85
TPSA62.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[1-(3-methoxyphenyl)pyrrol-2-yl]-1-propyl-4-pyridin-2-ylimidazolidine-2-thione
CID 133221963
3-[(4R,5S)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide
CID 100711809
1-(4-hydroxyphenyl)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133156383
5-[1-(3-methylphenyl)pyrrol-2-yl]-1-propyl-4-pyridin-2-ylimidazolidine-2-thione
CID 133221884
1-(2-methoxyethyl)-5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133222471
1-(3,4-dimethylphenyl)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133158241
5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-1-(3-hydroxypropyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133155377
3-[2-[3-(3-methoxy-3-oxopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
CID 133155713
5-[1-(3-methoxyphenyl)pyrrol-2-yl]-1-(4-propan-2-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133158815
(4R,5R)-1-(4-bromo-3-methylphenyl)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100508224
5-[1-(4-fluorophenyl)pyrrol-2-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133222432
3-[2-[3-[3-(dimethylamino)propyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
CID 133223315

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of 1-(2-hydroxyethyl)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133181971) is 1-(2-hydroxyethyl)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for 1-(2-hydroxyethyl)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for 1-(2-hydroxyethyl)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is COc1cccc(-n2cccc2C2C(c3ccccn3)NC(=S)N2CCO)c1.
What is the InChIKey of 1-(2-hydroxyethyl)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is QUTYVZCQTFHLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-27-16-7-4-6-15(14-16)24-11-5-9-18(24)20-19(17-8-2-3-10-22-17)23-21(28)25(20)12-13-26/h2-11,14,19-20,26H,12-13H2,1H3,(H,23,28).
What are the key properties of 1-(2-hydroxyethyl)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?
1-(2-hydroxyethyl)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 394.50 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133181971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).