3-amino-6-fluoro-2-sulfanylidene-1H-quinazolin-4-one

C8H6FN3OS — CID 72548693

IUPAC3-amino-6-fluoro-2-sulfanylidene-1H-quinazolin-4-one
SMILESNn1c(=S)[nH]c2ccc(F)cc2c1=O
InChIInChI=1S/C8H6FN3OS/c9-4-1-2-6-5(3-4)7(13)12(10)8(14)11-6/h1-3H,10H2,(H,11,14)
InChIKeyQZGJZKXUCAOZAA-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.91
Rot. Bonds

About 3-amino-6-fluoro-2-sulfanylidene-1H-quinazolin-4-one

3-amino-6-fluoro-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 72548693) has the molecular formula C8H6FN3OS and a molecular weight of 211.22 g/mol. Its IUPAC name is 3-amino-6-fluoro-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-amino-6-fluoro-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID72548693
Molecular FormulaC8H6FN3OS
Molecular Weight211.22 g/mol
Exact Mass211.02
IUPAC Name3-amino-6-fluoro-2-sulfanylidene-1H-quinazolin-4-one
SMILESNn1c(=S)[nH]c2ccc(F)cc2c1=O
InChIInChI=1S/C8H6FN3OS/c9-4-1-2-6-5(3-4)7(13)12(10)8(14)11-6/h1-3H,10H2,(H,11,14)
InChIKeyQZGJZKXUCAOZAA-UHFFFAOYSA-N
XLogP0.91
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-amino-6-fluoro-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-amino-6-fluoro-2-sulfanylidene-1H-quinazolin-4-one (CID 72548693) is 3-amino-6-fluoro-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-amino-6-fluoro-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-amino-6-fluoro-2-sulfanylidene-1H-quinazolin-4-one is Nn1c(=S)[nH]c2ccc(F)cc2c1=O.
What is the InChIKey of 3-amino-6-fluoro-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is QZGJZKXUCAOZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FN3OS/c9-4-1-2-6-5(3-4)7(13)12(10)8(14)11-6/h1-3H,10H2,(H,11,14).
What are the key properties of 3-amino-6-fluoro-2-sulfanylidene-1H-quinazolin-4-one?
3-amino-6-fluoro-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 211.22 g/mol, XLogP of 0.91, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-fluoro-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 72548693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).