5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-[2-(dimethylamino)ethyl]-4-pyridin-2-ylimidazolidine-2-thione

C22H23ClFN5S — CID 133223388

IUPAC5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-[2-(dimethylamino)ethyl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESCN(C)CCN1C(=S)NC(c2ccccn2)C1c1cccn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C22H23ClFN5S/c1-27(2)12-13-29-21(20(26-22(29)30)18-6-3-4-10-25-18)19-7-5-11-28(19)15-8-9-17(24)16(23)14-15/h3-11,14,20-21H,12-13H2,1-2H3,(H,26,30)
InChIKeySHVGCQNJGJABON-UHFFFAOYSA-N
MW443.98 g/mol
LogP4.20
Rot. Bonds6

About 5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-[2-(dimethylamino)ethyl]-4-pyridin-2-ylimidazolidine-2-thione

5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-[2-(dimethylamino)ethyl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133223388) has the molecular formula C22H23ClFN5S and a molecular weight of 443.98 g/mol. Its IUPAC name is 5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-[2-(dimethylamino)ethyl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-[2-(dimethylamino)ethyl]-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID133223388
Molecular FormulaC22H23ClFN5S
Molecular Weight443.98 g/mol
Exact Mass443.13
IUPAC Name5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-[2-(dimethylamino)ethyl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESCN(C)CCN1C(=S)NC(c2ccccn2)C1c1cccn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C22H23ClFN5S/c1-27(2)12-13-29-21(20(26-22(29)30)18-6-3-4-10-25-18)19-7-5-11-28(19)15-8-9-17(24)16(23)14-15/h3-11,14,20-21H,12-13H2,1-2H3,(H,26,30)
InChIKeySHVGCQNJGJABON-UHFFFAOYSA-N
XLogP4.20
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.98
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate
CID 133155794
3-[(4R,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
CID 100666166
5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione
CID 133241878
3-[(4S,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide
CID 100696113
3-[(4R,5S)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide
CID 100680955
3-[(4S,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide
CID 100721093
5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-[4-(4-methoxyphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133183868
1-[2-(dimethylamino)ethyl]-5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133223389
(4S,5S)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100604724
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
1-(3-anilinopropyl)-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133242139

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-[2-(dimethylamino)ethyl]-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of 5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-[2-(dimethylamino)ethyl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133223388) is 5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-[2-(dimethylamino)ethyl]-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for 5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-[2-(dimethylamino)ethyl]-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for 5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-[2-(dimethylamino)ethyl]-4-pyridin-2-ylimidazolidine-2-thione is CN(C)CCN1C(=S)NC(c2ccccn2)C1c1cccn1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-[2-(dimethylamino)ethyl]-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is SHVGCQNJGJABON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN5S/c1-27(2)12-13-29-21(20(26-22(29)30)18-6-3-4-10-25-18)19-7-5-11-28(19)15-8-9-17(24)16(23)14-15/h3-11,14,20-21H,12-13H2,1-2H3,(H,26,30).
What are the key properties of 5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-[2-(dimethylamino)ethyl]-4-pyridin-2-ylimidazolidine-2-thione?
5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-[2-(dimethylamino)ethyl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 443.98 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-[2-(dimethylamino)ethyl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133223388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).