3-(5-bromo-2,4-difluorophenyl)-4-ethyl-1H-imidazole-2-thione

C11H9BrF2N2S — CID 102854487

IUPAC3-(5-bromo-2,4-difluorophenyl)-4-ethyl-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1-c1cc(Br)c(F)cc1F
InChIInChI=1S/C11H9BrF2N2S/c1-2-6-5-15-11(17)16(6)10-3-7(12)8(13)4-9(10)14/h3-5H,2H2,1H3,(H,15,17)
InChIKeyQWVDAILENJUFFC-UHFFFAOYSA-N
MW319.17 g/mol
LogP4.14
Rot. Bonds2

About 3-(5-bromo-2,4-difluorophenyl)-4-ethyl-1H-imidazole-2-thione

3-(5-bromo-2,4-difluorophenyl)-4-ethyl-1H-imidazole-2-thione (PubChem CID 102854487) has the molecular formula C11H9BrF2N2S and a molecular weight of 319.17 g/mol. Its IUPAC name is 3-(5-bromo-2,4-difluorophenyl)-4-ethyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(5-bromo-2,4-difluorophenyl)-4-ethyl-1H-imidazole-2-thione
PubChem CID102854487
Molecular FormulaC11H9BrF2N2S
Molecular Weight319.17 g/mol
Exact Mass317.96
IUPAC Name3-(5-bromo-2,4-difluorophenyl)-4-ethyl-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1-c1cc(Br)c(F)cc1F
InChIInChI=1S/C11H9BrF2N2S/c1-2-6-5-15-11(17)16(6)10-3-7(12)8(13)4-9(10)14/h3-5H,2H2,1H3,(H,15,17)
InChIKeyQWVDAILENJUFFC-UHFFFAOYSA-N
XLogP4.14
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.17
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(2-bromo-4-fluorophenyl)-4-ethyl-1H-imidazole-2-thione
CID 81339618
4-ethyl-3-(2,3,5-trifluorophenyl)-1H-imidazole-2-thione
CID 81336033
3-(3,5-difluorophenyl)-4-ethyl-1H-imidazole-2-thione
CID 81338772
4-ethyl-3-(4-fluoro-2-iodophenyl)-1H-imidazole-2-thione
CID 81335592
4-methyl-3-(2,4,5-trifluorophenyl)-1H-imidazole-2-thione
CID 81335681
4-ethyl-3-(3-fluorophenyl)-1H-imidazole-2-thione
CID 81338745
4-ethyl-3-(2-methoxy-5-methylphenyl)-1H-imidazole-2-thione
CID 81337916
3-(2-ethoxyphenyl)-4-ethyl-1H-imidazole-2-thione
CID 81337921
3-(3-bromo-4-fluorophenyl)-4-methyl-1H-imidazole-2-thione
CID 104780239
6-(5-bromo-2,4-difluorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 102854217
4-ethyl-3-[4-methyl-3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione
CID 81334608
3,4-diethyl-1H-imidazole-2-thione
CID 81337784

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2,4-difluorophenyl)-4-ethyl-1H-imidazole-2-thione?
The IUPAC name of 3-(5-bromo-2,4-difluorophenyl)-4-ethyl-1H-imidazole-2-thione (CID 102854487) is 3-(5-bromo-2,4-difluorophenyl)-4-ethyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(5-bromo-2,4-difluorophenyl)-4-ethyl-1H-imidazole-2-thione?
The canonical SMILES for 3-(5-bromo-2,4-difluorophenyl)-4-ethyl-1H-imidazole-2-thione is CCc1c[nH]c(=S)n1-c1cc(Br)c(F)cc1F.
What is the InChIKey of 3-(5-bromo-2,4-difluorophenyl)-4-ethyl-1H-imidazole-2-thione?
The InChIKey is QWVDAILENJUFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF2N2S/c1-2-6-5-15-11(17)16(6)10-3-7(12)8(13)4-9(10)14/h3-5H,2H2,1H3,(H,15,17).
What are the key properties of 3-(5-bromo-2,4-difluorophenyl)-4-ethyl-1H-imidazole-2-thione?
3-(5-bromo-2,4-difluorophenyl)-4-ethyl-1H-imidazole-2-thione has a molecular weight of 319.17 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2,4-difluorophenyl)-4-ethyl-1H-imidazole-2-thione is sourced from PubChem (CID 102854487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).