6-bromo-7-fluoro-2-sulfanylidene-1H-quinazolin-4-one

C8H4BrFN2OS — CID 114589044

IUPAC6-bromo-7-fluoro-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1[nH]c(=S)[nH]c2cc(F)c(Br)cc12
InChIInChI=1S/C8H4BrFN2OS/c9-4-1-3-6(2-5(4)10)11-8(14)12-7(3)13/h1-2H,(H2,11,12,13,14)
InChIKeyWSNLUUGBGQTQSK-UHFFFAOYSA-N
MW275.10 g/mol
LogP2.49
Rot. Bonds

About 6-bromo-7-fluoro-2-sulfanylidene-1H-quinazolin-4-one

6-bromo-7-fluoro-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 114589044) has the molecular formula C8H4BrFN2OS and a molecular weight of 275.10 g/mol. Its IUPAC name is 6-bromo-7-fluoro-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-7-fluoro-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID114589044
Molecular FormulaC8H4BrFN2OS
Molecular Weight275.10 g/mol
Exact Mass273.92
IUPAC Name6-bromo-7-fluoro-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1[nH]c(=S)[nH]c2cc(F)c(Br)cc12
InChIInChI=1S/C8H4BrFN2OS/c9-4-1-3-6(2-5(4)10)11-8(14)12-7(3)13/h1-2H,(H2,11,12,13,14)
InChIKeyWSNLUUGBGQTQSK-UHFFFAOYSA-N
XLogP2.49
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.10
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-5-fluoro-1,2-dihydroindazol-3-one
CID 122617178
6-bromo-7-fluoro-2-methyl-3H-quinazolin-4-one
CID 136675677
5-bromo-6-fluoro-2-methyl-1H-indole-3-carbaldehyde
CID 83901191
7-bromo-6-chloro-8-fluoro-2-sulfanylidene-1H-quinazolin-4-one
CID 166165298
6-chloro-2-sulfanylidene-1H-benzo[g]quinazolin-4-one
CID 78577473
6-bromo-3-chloro-7-fluoro-1H-quinolin-4-one
CID 114759586
7-tert-butyl-6-(4-chlorophenyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 140553480
2-amino-5-bromo-6-fluoro-1H-indole-3-carbonitrile
CID 156877023
5-bromo-3-ethyl-6-fluoro-1H-indole
CID 145066823
6-bromo-8-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 114589018
6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxylic acid
CID 130164627
5-bromo-6-fluoro-3-methyl-1H-indole
CID 118084336

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-fluoro-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 6-bromo-7-fluoro-2-sulfanylidene-1H-quinazolin-4-one (CID 114589044) is 6-bromo-7-fluoro-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 6-bromo-7-fluoro-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 6-bromo-7-fluoro-2-sulfanylidene-1H-quinazolin-4-one is O=c1[nH]c(=S)[nH]c2cc(F)c(Br)cc12.
What is the InChIKey of 6-bromo-7-fluoro-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is WSNLUUGBGQTQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrFN2OS/c9-4-1-3-6(2-5(4)10)11-8(14)12-7(3)13/h1-2H,(H2,11,12,13,14).
What are the key properties of 6-bromo-7-fluoro-2-sulfanylidene-1H-quinazolin-4-one?
6-bromo-7-fluoro-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 275.10 g/mol, XLogP of 2.49, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-fluoro-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 114589044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).