6-bromo-3-ethyl-8-fluoro-2-sulfanylidene-1H-quinazolin-4-one

C10H8BrFN2OS — CID 114589008

IUPAC6-bromo-3-ethyl-8-fluoro-2-sulfanylidene-1H-quinazolin-4-one
SMILESCCn1c(=S)[nH]c2c(F)cc(Br)cc2c1=O
InChIInChI=1S/C10H8BrFN2OS/c1-2-14-9(15)6-3-5(11)4-7(12)8(6)13-10(14)16/h3-4H,2H2,1H3,(H,13,16)
InChIKeyLWIXNCWXYIHIEF-UHFFFAOYSA-N
MW303.16 g/mol
LogP2.98
Rot. Bonds1

About 6-bromo-3-ethyl-8-fluoro-2-sulfanylidene-1H-quinazolin-4-one

6-bromo-3-ethyl-8-fluoro-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 114589008) has the molecular formula C10H8BrFN2OS and a molecular weight of 303.16 g/mol. Its IUPAC name is 6-bromo-3-ethyl-8-fluoro-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-ethyl-8-fluoro-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID114589008
Molecular FormulaC10H8BrFN2OS
Molecular Weight303.16 g/mol
Exact Mass301.95
IUPAC Name6-bromo-3-ethyl-8-fluoro-2-sulfanylidene-1H-quinazolin-4-one
SMILESCCn1c(=S)[nH]c2c(F)cc(Br)cc2c1=O
InChIInChI=1S/C10H8BrFN2OS/c1-2-14-9(15)6-3-5(11)4-7(12)8(6)13-10(14)16/h3-4H,2H2,1H3,(H,13,16)
InChIKeyLWIXNCWXYIHIEF-UHFFFAOYSA-N
XLogP2.98
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6,8-dibromo-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one
CID 115571521
7-bromo-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one
CID 114588976
6-bromo-2-ethyl-8-fluoro-1H-quinolin-4-one
CID 43668195
3-ethyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 114588843
6-bromo-8-chloro-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 114589056
2-(5-bromo-7-fluoro-2-methyl-1H-indol-3-yl)ethane-1,1-diol
CID 143113789
8-bromo-3-ethyl-6-methyl-1H-quinazoline-2,4-dione
CID 114588912
6-bromo-8-fluoro-4-methyl-1H-quinoxaline-2,3-dione
CID 142494296
6-(4-bromo-2,6-difluorophenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79284234
6-bromo-3-ethyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 79306089
2,6-diethylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 11054801
6-bromo-8-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 114589018

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-ethyl-8-fluoro-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 6-bromo-3-ethyl-8-fluoro-2-sulfanylidene-1H-quinazolin-4-one (CID 114589008) is 6-bromo-3-ethyl-8-fluoro-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-ethyl-8-fluoro-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 6-bromo-3-ethyl-8-fluoro-2-sulfanylidene-1H-quinazolin-4-one is CCn1c(=S)[nH]c2c(F)cc(Br)cc2c1=O.
What is the InChIKey of 6-bromo-3-ethyl-8-fluoro-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is LWIXNCWXYIHIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrFN2OS/c1-2-14-9(15)6-3-5(11)4-7(12)8(6)13-10(14)16/h3-4H,2H2,1H3,(H,13,16).
What are the key properties of 6-bromo-3-ethyl-8-fluoro-2-sulfanylidene-1H-quinazolin-4-one?
6-bromo-3-ethyl-8-fluoro-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 303.16 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-ethyl-8-fluoro-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 114589008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).