6-chloro-N-cyclobutyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine

C11H12ClN3O2S — CID 135845296

IUPAC6-chloro-N-cyclobutyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESO=S1(=O)N/C(=N/C2CCC2)Nc2cc(Cl)ccc21
InChIInChI=1S/C11H12ClN3O2S/c12-7-4-5-10-9(6-7)14-11(15-18(10,16)17)13-8-2-1-3-8/h4-6,8H,1-3H2,(H2,13,14,15)
InChIKeyAETOKTHGOLBNQY-UHFFFAOYSA-N
MW285.76 g/mol
LogP1.95
Rot. Bonds1

About 6-chloro-N-cyclobutyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine

6-chloro-N-cyclobutyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 135845296) has the molecular formula C11H12ClN3O2S and a molecular weight of 285.76 g/mol. Its IUPAC name is 6-chloro-N-cyclobutyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound Name6-chloro-N-cyclobutyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID135845296
Molecular FormulaC11H12ClN3O2S
Molecular Weight285.76 g/mol
Exact Mass285.03
IUPAC Name6-chloro-N-cyclobutyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESO=S1(=O)N/C(=N/C2CCC2)Nc2cc(Cl)ccc21
InChIInChI=1S/C11H12ClN3O2S/c12-7-4-5-10-9(6-7)14-11(15-18(10,16)17)13-8-2-1-3-8/h4-6,8H,1-3H2,(H2,13,14,15)
InChIKeyAETOKTHGOLBNQY-UHFFFAOYSA-N
XLogP1.95
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.76
LogP ≤ 51.95
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 6-chloro-N-cyclobutyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of 6-chloro-N-cyclobutyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 135845296) is 6-chloro-N-cyclobutyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for 6-chloro-N-cyclobutyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for 6-chloro-N-cyclobutyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is O=S1(=O)N/C(=N/C2CCC2)Nc2cc(Cl)ccc21.
What is the InChIKey of 6-chloro-N-cyclobutyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is AETOKTHGOLBNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O2S/c12-7-4-5-10-9(6-7)14-11(15-18(10,16)17)13-8-2-1-3-8/h4-6,8H,1-3H2,(H2,13,14,15).
What are the key properties of 6-chloro-N-cyclobutyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
6-chloro-N-cyclobutyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 285.76 g/mol, XLogP of 1.95, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-cyclobutyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 135845296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).