5-(1-ethylpyrrol-2-yl)-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione

C21H29N5OS — CID 133223179

IUPAC5-(1-ethylpyrrol-2-yl)-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCCn1cccc1C1C(c2ccccn2)NC(=S)N1CCCN1CCOCC1
InChIInChI=1S/C21H29N5OS/c1-2-25-11-5-8-18(25)20-19(17-7-3-4-9-22-17)23-21(28)26(20)12-6-10-24-13-15-27-16-14-24/h3-5,7-9,11,19-20H,2,6,10,12-16H2,1H3,(H,23,28)
InChIKeyVHHZEGVBKRZPDY-UHFFFAOYSA-N
MW399.56 g/mol
LogP2.60
Rot. Bonds7

About 5-(1-ethylpyrrol-2-yl)-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione

5-(1-ethylpyrrol-2-yl)-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133223179) has the molecular formula C21H29N5OS and a molecular weight of 399.56 g/mol. Its IUPAC name is 5-(1-ethylpyrrol-2-yl)-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name5-(1-ethylpyrrol-2-yl)-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID133223179
Molecular FormulaC21H29N5OS
Molecular Weight399.56 g/mol
Exact Mass399.21
IUPAC Name5-(1-ethylpyrrol-2-yl)-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCCn1cccc1C1C(c2ccccn2)NC(=S)N1CCCN1CCOCC1
InChIInChI=1S/C21H29N5OS/c1-2-25-11-5-8-18(25)20-19(17-7-3-4-9-22-17)23-21(28)26(20)12-6-10-24-13-15-27-16-14-24/h3-5,7-9,11,19-20H,2,6,10,12-16H2,1H3,(H,23,28)
InChIKeyVHHZEGVBKRZPDY-UHFFFAOYSA-N
XLogP2.60
TPSA45.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(1-methylpyrrol-2-yl)-1-(2-morpholin-4-ylethyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133222961
5-[1-(2-methylphenyl)pyrrol-2-yl]-1-(2-morpholin-4-ylethyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133222964
5-[1-(2-methoxyphenyl)pyrrol-2-yl]-1-(2-morpholin-4-ylethyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133222890
(4R,5S)-5-(1-ethylpyrrol-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125076604
5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133223055
5-[1-(3-chlorophenyl)pyrrol-2-yl]-1-(2-morpholin-4-ylethyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133222891
5-(5-methyl-1-phenylpyrrol-2-yl)-1-(2-morpholin-4-ylethyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133223017
5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133223116
5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133223084
5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133223050
3-[(4S,5R)-5-(1-ethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
CID 100671031
(4S,5S)-1-[3-(dimethylamino)propyl]-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125079731

Frequently Asked Questions

What is the IUPAC name of 5-(1-ethylpyrrol-2-yl)-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of 5-(1-ethylpyrrol-2-yl)-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133223179) is 5-(1-ethylpyrrol-2-yl)-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for 5-(1-ethylpyrrol-2-yl)-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for 5-(1-ethylpyrrol-2-yl)-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione is CCn1cccc1C1C(c2ccccn2)NC(=S)N1CCCN1CCOCC1.
What is the InChIKey of 5-(1-ethylpyrrol-2-yl)-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is VHHZEGVBKRZPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5OS/c1-2-25-11-5-8-18(25)20-19(17-7-3-4-9-22-17)23-21(28)26(20)12-6-10-24-13-15-27-16-14-24/h3-5,7-9,11,19-20H,2,6,10,12-16H2,1H3,(H,23,28).
What are the key properties of 5-(1-ethylpyrrol-2-yl)-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione?
5-(1-ethylpyrrol-2-yl)-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 399.56 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-ethylpyrrol-2-yl)-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133223179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).