3-(5-amino-1,2,4-thiadiazol-3-yl)-3-fluorobutan-2-one

C6H8FN3OS — CID 175248949

IUPAC3-(5-amino-1,2,4-thiadiazol-3-yl)-3-fluorobutan-2-one
SMILESCC(=O)C(C)(F)c1nsc(N)n1
InChIInChI=1S/C6H8FN3OS/c1-3(11)6(2,7)4-9-5(8)12-10-4/h1-2H3,(H2,8,9,10)
InChIKeyLCVXERCOURWKNA-UHFFFAOYSA-N
MW189.22 g/mol
LogP0.89
Rot. Bonds2

About 3-(5-amino-1,2,4-thiadiazol-3-yl)-3-fluorobutan-2-one

3-(5-amino-1,2,4-thiadiazol-3-yl)-3-fluorobutan-2-one (PubChem CID 175248949) has the molecular formula C6H8FN3OS and a molecular weight of 189.22 g/mol. Its IUPAC name is 3-(5-amino-1,2,4-thiadiazol-3-yl)-3-fluorobutan-2-one.

Molecular Properties

Compound Name3-(5-amino-1,2,4-thiadiazol-3-yl)-3-fluorobutan-2-one
PubChem CID175248949
Molecular FormulaC6H8FN3OS
Molecular Weight189.22 g/mol
Exact Mass189.04
IUPAC Name3-(5-amino-1,2,4-thiadiazol-3-yl)-3-fluorobutan-2-one
SMILESCC(=O)C(C)(F)c1nsc(N)n1
InChIInChI=1S/C6H8FN3OS/c1-3(11)6(2,7)4-9-5(8)12-10-4/h1-2H3,(H2,8,9,10)
InChIKeyLCVXERCOURWKNA-UHFFFAOYSA-N
XLogP0.89
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.22
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-1,2,4-thiadiazol-3-yl)-3-fluorobutan-2-one?
The IUPAC name of 3-(5-amino-1,2,4-thiadiazol-3-yl)-3-fluorobutan-2-one (CID 175248949) is 3-(5-amino-1,2,4-thiadiazol-3-yl)-3-fluorobutan-2-one.
What is the SMILES notation for 3-(5-amino-1,2,4-thiadiazol-3-yl)-3-fluorobutan-2-one?
The canonical SMILES for 3-(5-amino-1,2,4-thiadiazol-3-yl)-3-fluorobutan-2-one is CC(=O)C(C)(F)c1nsc(N)n1.
What is the InChIKey of 3-(5-amino-1,2,4-thiadiazol-3-yl)-3-fluorobutan-2-one?
The InChIKey is LCVXERCOURWKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8FN3OS/c1-3(11)6(2,7)4-9-5(8)12-10-4/h1-2H3,(H2,8,9,10).
What are the key properties of 3-(5-amino-1,2,4-thiadiazol-3-yl)-3-fluorobutan-2-one?
3-(5-amino-1,2,4-thiadiazol-3-yl)-3-fluorobutan-2-one has a molecular weight of 189.22 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-1,2,4-thiadiazol-3-yl)-3-fluorobutan-2-one is sourced from PubChem (CID 175248949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).