N-cyclobutyl-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine

C11H12FN3O2S — CID 135438180

IUPACN-cyclobutyl-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESO=S1(=O)N/C(=N/C2CCC2)Nc2ccc(F)cc21
InChIInChI=1S/C11H12FN3O2S/c12-7-4-5-9-10(6-7)18(16,17)15-11(14-9)13-8-2-1-3-8/h4-6,8H,1-3H2,(H2,13,14,15)
InChIKeySYOLSSXYGJHFDG-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.44
Rot. Bonds1

About N-cyclobutyl-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine

N-cyclobutyl-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 135438180) has the molecular formula C11H12FN3O2S and a molecular weight of 269.30 g/mol. Its IUPAC name is N-cyclobutyl-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound NameN-cyclobutyl-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID135438180
Molecular FormulaC11H12FN3O2S
Molecular Weight269.30 g/mol
Exact Mass269.06
IUPAC NameN-cyclobutyl-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESO=S1(=O)N/C(=N/C2CCC2)Nc2ccc(F)cc21
InChIInChI=1S/C11H12FN3O2S/c12-7-4-5-9-10(6-7)18(16,17)15-11(14-9)13-8-2-1-3-8/h4-6,8H,1-3H2,(H2,13,14,15)
InChIKeySYOLSSXYGJHFDG-UHFFFAOYSA-N
XLogP1.44
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of N-cyclobutyl-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 135438180) is N-cyclobutyl-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for N-cyclobutyl-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for N-cyclobutyl-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is O=S1(=O)N/C(=N/C2CCC2)Nc2ccc(F)cc21.
What is the InChIKey of N-cyclobutyl-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is SYOLSSXYGJHFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O2S/c12-7-4-5-9-10(6-7)18(16,17)15-11(14-9)13-8-2-1-3-8/h4-6,8H,1-3H2,(H2,13,14,15).
What are the key properties of N-cyclobutyl-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
N-cyclobutyl-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 269.30 g/mol, XLogP of 1.44, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 135438180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).