3-(2-bromo-4-fluorophenyl)-4-ethyl-1H-imidazole-2-thione

C11H10BrFN2S — CID 81339618

IUPAC3-(2-bromo-4-fluorophenyl)-4-ethyl-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1-c1ccc(F)cc1Br
InChIInChI=1S/C11H10BrFN2S/c1-2-8-6-14-11(16)15(8)10-4-3-7(13)5-9(10)12/h3-6H,2H2,1H3,(H,14,16)
InChIKeyNBKYAUXPSIWFCV-UHFFFAOYSA-N
MW301.18 g/mol
LogP4.00
Rot. Bonds2

About 3-(2-bromo-4-fluorophenyl)-4-ethyl-1H-imidazole-2-thione

3-(2-bromo-4-fluorophenyl)-4-ethyl-1H-imidazole-2-thione (PubChem CID 81339618) has the molecular formula C11H10BrFN2S and a molecular weight of 301.18 g/mol. Its IUPAC name is 3-(2-bromo-4-fluorophenyl)-4-ethyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(2-bromo-4-fluorophenyl)-4-ethyl-1H-imidazole-2-thione
PubChem CID81339618
Molecular FormulaC11H10BrFN2S
Molecular Weight301.18 g/mol
Exact Mass299.97
IUPAC Name3-(2-bromo-4-fluorophenyl)-4-ethyl-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1-c1ccc(F)cc1Br
InChIInChI=1S/C11H10BrFN2S/c1-2-8-6-14-11(16)15(8)10-4-3-7(13)5-9(10)12/h3-6H,2H2,1H3,(H,14,16)
InChIKeyNBKYAUXPSIWFCV-UHFFFAOYSA-N
XLogP4.00
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-fluorophenyl)-4-ethyl-1H-imidazole-2-thione?
The IUPAC name of 3-(2-bromo-4-fluorophenyl)-4-ethyl-1H-imidazole-2-thione (CID 81339618) is 3-(2-bromo-4-fluorophenyl)-4-ethyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(2-bromo-4-fluorophenyl)-4-ethyl-1H-imidazole-2-thione?
The canonical SMILES for 3-(2-bromo-4-fluorophenyl)-4-ethyl-1H-imidazole-2-thione is CCc1c[nH]c(=S)n1-c1ccc(F)cc1Br.
What is the InChIKey of 3-(2-bromo-4-fluorophenyl)-4-ethyl-1H-imidazole-2-thione?
The InChIKey is NBKYAUXPSIWFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFN2S/c1-2-8-6-14-11(16)15(8)10-4-3-7(13)5-9(10)12/h3-6H,2H2,1H3,(H,14,16).
What are the key properties of 3-(2-bromo-4-fluorophenyl)-4-ethyl-1H-imidazole-2-thione?
3-(2-bromo-4-fluorophenyl)-4-ethyl-1H-imidazole-2-thione has a molecular weight of 301.18 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-fluorophenyl)-4-ethyl-1H-imidazole-2-thione is sourced from PubChem (CID 81339618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).