5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-1-(2-hydroxyethyl)-4-pyridin-2-ylimidazolidine-2-thione

C20H17BrFN3O2S — CID 133181999

IUPAC5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-1-(2-hydroxyethyl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESOCCN1C(=S)NC(c2ccccn2)C1c1ccc(-c2ccc(Br)cc2F)o1
InChIInChI=1S/C20H17BrFN3O2S/c21-12-4-5-13(14(22)11-12)16-6-7-17(27-16)19-18(15-3-1-2-8-23-15)24-20(28)25(19)9-10-26/h1-8,11,18-19,26H,9-10H2,(H,24,28)
InChIKeyKKIIXZXMESFDPA-UHFFFAOYSA-N
MW462.34 g/mol
LogP4.21
Rot. Bonds5

About 5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-1-(2-hydroxyethyl)-4-pyridin-2-ylimidazolidine-2-thione

5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-1-(2-hydroxyethyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133181999) has the molecular formula C20H17BrFN3O2S and a molecular weight of 462.34 g/mol. Its IUPAC name is 5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-1-(2-hydroxyethyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-1-(2-hydroxyethyl)-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID133181999
Molecular FormulaC20H17BrFN3O2S
Molecular Weight462.34 g/mol
Exact Mass461.02
IUPAC Name5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-1-(2-hydroxyethyl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESOCCN1C(=S)NC(c2ccccn2)C1c1ccc(-c2ccc(Br)cc2F)o1
InChIInChI=1S/C20H17BrFN3O2S/c21-12-4-5-13(14(22)11-12)16-6-7-17(27-16)19-18(15-3-1-2-8-23-15)24-20(28)25(19)9-10-26/h1-8,11,18-19,26H,9-10H2,(H,24,28)
InChIKeyKKIIXZXMESFDPA-UHFFFAOYSA-N
XLogP4.21
TPSA61.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.34
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate
CID 133155738
3-[(4R,5R)-5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide
CID 100732074
3-[5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide
CID 133209719
3-[(4R,5R)-5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide
CID 100678519
(4S,5S)-5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-1-(4-bromo-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100509279
5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione
CID 133181841
N-[4-[(4S,5R)-5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 100620552
N-[4-[(4R,5R)-5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide
CID 100558649
5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-(2-fluorophenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133182469
5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-(4-bromophenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133182799
1-benzyl-5-[5-(4-bromophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133181144
3-[(4R,5R)-5-[5-(4-bromophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide
CID 100692876

Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-1-(2-hydroxyethyl)-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of 5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-1-(2-hydroxyethyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133181999) is 5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-1-(2-hydroxyethyl)-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for 5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-1-(2-hydroxyethyl)-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for 5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-1-(2-hydroxyethyl)-4-pyridin-2-ylimidazolidine-2-thione is OCCN1C(=S)NC(c2ccccn2)C1c1ccc(-c2ccc(Br)cc2F)o1.
What is the InChIKey of 5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-1-(2-hydroxyethyl)-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is KKIIXZXMESFDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrFN3O2S/c21-12-4-5-13(14(22)11-12)16-6-7-17(27-16)19-18(15-3-1-2-8-23-15)24-20(28)25(19)9-10-26/h1-8,11,18-19,26H,9-10H2,(H,24,28).
What are the key properties of 5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-1-(2-hydroxyethyl)-4-pyridin-2-ylimidazolidine-2-thione?
5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-1-(2-hydroxyethyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 462.34 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-1-(2-hydroxyethyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133181999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).