6-fluoro-3-(3-methylbutyl)-2-sulfanylidene-4aH-quinazolin-4-one

C13H15FN2OS — CID 78315638

IUPAC6-fluoro-3-(3-methylbutyl)-2-sulfanylidene-4aH-quinazolin-4-one
SMILESCC(C)CCN1C(=O)C2C=C(F)C=CC2=NC1=S
InChIInChI=1S/C13H15FN2OS/c1-8(2)5-6-16-12(17)10-7-9(14)3-4-11(10)15-13(16)18/h3-4,7-8,10H,5-6H2,1-2H3
InChIKeyVWWYMLMBTAWZTA-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.64
Rot. Bonds3

About 6-fluoro-3-(3-methylbutyl)-2-sulfanylidene-4aH-quinazolin-4-one

6-fluoro-3-(3-methylbutyl)-2-sulfanylidene-4aH-quinazolin-4-one (PubChem CID 78315638) has the molecular formula C13H15FN2OS and a molecular weight of 266.34 g/mol. Its IUPAC name is 6-fluoro-3-(3-methylbutyl)-2-sulfanylidene-4aH-quinazolin-4-one.

Molecular Properties

Compound Name6-fluoro-3-(3-methylbutyl)-2-sulfanylidene-4aH-quinazolin-4-one
PubChem CID78315638
Molecular FormulaC13H15FN2OS
Molecular Weight266.34 g/mol
Exact Mass266.09
IUPAC Name6-fluoro-3-(3-methylbutyl)-2-sulfanylidene-4aH-quinazolin-4-one
SMILESCC(C)CCN1C(=O)C2C=C(F)C=CC2=NC1=S
InChIInChI=1S/C13H15FN2OS/c1-8(2)5-6-16-12(17)10-7-9(14)3-4-11(10)15-13(16)18/h3-4,7-8,10H,5-6H2,1-2H3
InChIKeyVWWYMLMBTAWZTA-UHFFFAOYSA-N
XLogP2.64
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.64
H-Bond Donors ≤ 50
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-fluoro-3-(3-methylbutyl)-2-sulfanylidene-4aH-quinazolin-4-one?
The IUPAC name of 6-fluoro-3-(3-methylbutyl)-2-sulfanylidene-4aH-quinazolin-4-one (CID 78315638) is 6-fluoro-3-(3-methylbutyl)-2-sulfanylidene-4aH-quinazolin-4-one.
What is the SMILES notation for 6-fluoro-3-(3-methylbutyl)-2-sulfanylidene-4aH-quinazolin-4-one?
The canonical SMILES for 6-fluoro-3-(3-methylbutyl)-2-sulfanylidene-4aH-quinazolin-4-one is CC(C)CCN1C(=O)C2C=C(F)C=CC2=NC1=S.
What is the InChIKey of 6-fluoro-3-(3-methylbutyl)-2-sulfanylidene-4aH-quinazolin-4-one?
The InChIKey is VWWYMLMBTAWZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2OS/c1-8(2)5-6-16-12(17)10-7-9(14)3-4-11(10)15-13(16)18/h3-4,7-8,10H,5-6H2,1-2H3.
What are the key properties of 6-fluoro-3-(3-methylbutyl)-2-sulfanylidene-4aH-quinazolin-4-one?
6-fluoro-3-(3-methylbutyl)-2-sulfanylidene-4aH-quinazolin-4-one has a molecular weight of 266.34 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-(3-methylbutyl)-2-sulfanylidene-4aH-quinazolin-4-one is sourced from PubChem (CID 78315638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).