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

C10H8BrFN2S — CID 106505632

IUPAC5-bromo-2-ethyl-8-fluoro-1H-quinazoline-4-thione
SMILESCCc1nc(=S)c2c(Br)ccc(F)c2[nH]1
InChIInChI=1S/C10H8BrFN2S/c1-2-7-13-9-6(12)4-3-5(11)8(9)10(15)14-7/h3-4H,2H2,1H3,(H,13,14,15)
InChIKeyKCAFAAXAYASUDH-UHFFFAOYSA-N
MW287.16 g/mol
LogP3.76
Rot. Bonds1

About 5-bromo-2-ethyl-8-fluoro-1H-quinazoline-4-thione

5-bromo-2-ethyl-8-fluoro-1H-quinazoline-4-thione (PubChem CID 106505632) has the molecular formula C10H8BrFN2S and a molecular weight of 287.16 g/mol. Its IUPAC name is 5-bromo-2-ethyl-8-fluoro-1H-quinazoline-4-thione.

Molecular Properties

Compound Name5-bromo-2-ethyl-8-fluoro-1H-quinazoline-4-thione
PubChem CID106505632
Molecular FormulaC10H8BrFN2S
Molecular Weight287.16 g/mol
Exact Mass285.96
IUPAC Name5-bromo-2-ethyl-8-fluoro-1H-quinazoline-4-thione
SMILESCCc1nc(=S)c2c(Br)ccc(F)c2[nH]1
InChIInChI=1S/C10H8BrFN2S/c1-2-7-13-9-6(12)4-3-5(11)8(9)10(15)14-7/h3-4H,2H2,1H3,(H,13,14,15)
InChIKeyKCAFAAXAYASUDH-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 5-bromo-2-ethyl-8-fluoro-1H-quinazoline-4-thione?
The IUPAC name of 5-bromo-2-ethyl-8-fluoro-1H-quinazoline-4-thione (CID 106505632) is 5-bromo-2-ethyl-8-fluoro-1H-quinazoline-4-thione.
What is the SMILES notation for 5-bromo-2-ethyl-8-fluoro-1H-quinazoline-4-thione?
The canonical SMILES for 5-bromo-2-ethyl-8-fluoro-1H-quinazoline-4-thione is CCc1nc(=S)c2c(Br)ccc(F)c2[nH]1.
What is the InChIKey of 5-bromo-2-ethyl-8-fluoro-1H-quinazoline-4-thione?
The InChIKey is KCAFAAXAYASUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrFN2S/c1-2-7-13-9-6(12)4-3-5(11)8(9)10(15)14-7/h3-4H,2H2,1H3,(H,13,14,15).
What are the key properties of 5-bromo-2-ethyl-8-fluoro-1H-quinazoline-4-thione?
5-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 5-bromo-2-ethyl-8-fluoro-1H-quinazoline-4-thione is sourced from PubChem (CID 106505632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).