6-bromo-2-ethyl-8-fluoro-1H-quinazoline-4-thione

C10H8BrFN2S — CID 106505622

IUPAC6-bromo-2-ethyl-8-fluoro-1H-quinazoline-4-thione
SMILESCCc1nc(=S)c2cc(Br)cc(F)c2[nH]1
InChIInChI=1S/C10H8BrFN2S/c1-2-8-13-9-6(10(15)14-8)3-5(11)4-7(9)12/h3-4H,2H2,1H3,(H,13,14,15)
InChIKeyJGEYRHQMAPVOSB-UHFFFAOYSA-N
MW287.16 g/mol
LogP3.76
Rot. Bonds1

About 6-bromo-2-ethyl-8-fluoro-1H-quinazoline-4-thione

6-bromo-2-ethyl-8-fluoro-1H-quinazoline-4-thione (PubChem CID 106505622) has the molecular formula C10H8BrFN2S and a molecular weight of 287.16 g/mol. Its IUPAC name is 6-bromo-2-ethyl-8-fluoro-1H-quinazoline-4-thione.

Molecular Properties

Compound Name6-bromo-2-ethyl-8-fluoro-1H-quinazoline-4-thione
PubChem CID106505622
Molecular FormulaC10H8BrFN2S
Molecular Weight287.16 g/mol
Exact Mass285.96
IUPAC Name6-bromo-2-ethyl-8-fluoro-1H-quinazoline-4-thione
SMILESCCc1nc(=S)c2cc(Br)cc(F)c2[nH]1
InChIInChI=1S/C10H8BrFN2S/c1-2-8-13-9-6(10(15)14-8)3-5(11)4-7(9)12/h3-4H,2H2,1H3,(H,13,14,15)
InChIKeyJGEYRHQMAPVOSB-UHFFFAOYSA-N
XLogP3.76
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.16
LogP ≤ 53.76
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 6-bromo-2-ethyl-8-fluoro-1H-quinazoline-4-thione?
The IUPAC name of 6-bromo-2-ethyl-8-fluoro-1H-quinazoline-4-thione (CID 106505622) is 6-bromo-2-ethyl-8-fluoro-1H-quinazoline-4-thione.
What is the SMILES notation for 6-bromo-2-ethyl-8-fluoro-1H-quinazoline-4-thione?
The canonical SMILES for 6-bromo-2-ethyl-8-fluoro-1H-quinazoline-4-thione is CCc1nc(=S)c2cc(Br)cc(F)c2[nH]1.
What is the InChIKey of 6-bromo-2-ethyl-8-fluoro-1H-quinazoline-4-thione?
The InChIKey is JGEYRHQMAPVOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrFN2S/c1-2-8-13-9-6(10(15)14-8)3-5(11)4-7(9)12/h3-4H,2H2,1H3,(H,13,14,15).
What are the key properties of 6-bromo-2-ethyl-8-fluoro-1H-quinazoline-4-thione?
6-bromo-2-ethyl-8-fluoro-1H-quinazoline-4-thione has a molecular weight of 287.16 g/mol, XLogP of 3.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-ethyl-8-fluoro-1H-quinazoline-4-thione is sourced from PubChem (CID 106505622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).