1-(4-fluorophenyl)-2-(2-methylsulfanyl-4,5-dihydroimidazol-1-yl)ethanone bromide

C12H13BrFN2OS- — CID 45108804

IUPAC1-(4-fluorophenyl)-2-(2-methylsulfanyl-4,5-dihydroimidazol-1-yl)ethanone bromide
SMILESCSC1=NCCN1CC(=O)c1ccc(F)cc1.[Br-]
InChIInChI=1S/C12H13FN2OS.BrH/c1-17-12-14-6-7-15(12)8-11(16)9-2-4-10(13)5-3-9;/h2-5H,6-8H2,1H3;1H/p-1
InChIKeyPORYNOMOPZXDRW-UHFFFAOYSA-M
MW332.22 g/mol
LogP-0.95
Rot. Bonds3

About 1-(4-fluorophenyl)-2-(2-methylsulfanyl-4,5-dihydroimidazol-1-yl)ethanone bromide

1-(4-fluorophenyl)-2-(2-methylsulfanyl-4,5-dihydroimidazol-1-yl)ethanone bromide (PubChem CID 45108804) has the molecular formula C12H13BrFN2OS- and a molecular weight of 332.22 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-(2-methylsulfanyl-4,5-dihydroimidazol-1-yl)ethanone bromide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-(2-methylsulfanyl-4,5-dihydroimidazol-1-yl)ethanone bromide
PubChem CID45108804
Molecular FormulaC12H13BrFN2OS-
Molecular Weight332.22 g/mol
Exact Mass330.99
IUPAC Name1-(4-fluorophenyl)-2-(2-methylsulfanyl-4,5-dihydroimidazol-1-yl)ethanone bromide
SMILESCSC1=NCCN1CC(=O)c1ccc(F)cc1.[Br-]
InChIInChI=1S/C12H13FN2OS.BrH/c1-17-12-14-6-7-15(12)8-11(16)9-2-4-10(13)5-3-9;/h2-5H,6-8H2,1H3;1H/p-1
InChIKeyPORYNOMOPZXDRW-UHFFFAOYSA-M
XLogP-0.95
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 5-0.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-(2-methylsulfanyl-4,5-dihydroimidazol-1-yl)ethanone bromide?
The IUPAC name of 1-(4-fluorophenyl)-2-(2-methylsulfanyl-4,5-dihydroimidazol-1-yl)ethanone bromide (CID 45108804) is 1-(4-fluorophenyl)-2-(2-methylsulfanyl-4,5-dihydroimidazol-1-yl)ethanone bromide.
What is the SMILES notation for 1-(4-fluorophenyl)-2-(2-methylsulfanyl-4,5-dihydroimidazol-1-yl)ethanone bromide?
The canonical SMILES for 1-(4-fluorophenyl)-2-(2-methylsulfanyl-4,5-dihydroimidazol-1-yl)ethanone bromide is CSC1=NCCN1CC(=O)c1ccc(F)cc1.[Br-].
What is the InChIKey of 1-(4-fluorophenyl)-2-(2-methylsulfanyl-4,5-dihydroimidazol-1-yl)ethanone bromide?
The InChIKey is PORYNOMOPZXDRW-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13FN2OS.BrH/c1-17-12-14-6-7-15(12)8-11(16)9-2-4-10(13)5-3-9;/h2-5H,6-8H2,1H3;1H/p-1.
What are the key properties of 1-(4-fluorophenyl)-2-(2-methylsulfanyl-4,5-dihydroimidazol-1-yl)ethanone bromide?
1-(4-fluorophenyl)-2-(2-methylsulfanyl-4,5-dihydroimidazol-1-yl)ethanone bromide has a molecular weight of 332.22 g/mol, XLogP of -0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-(2-methylsulfanyl-4,5-dihydroimidazol-1-yl)ethanone bromide is sourced from PubChem (CID 45108804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).