7-methyl-1,1-dioxo-N-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-imine

C11H15N3O2S — CID 135442583

IUPAC7-methyl-1,1-dioxo-N-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCc1ccc2c(c1)S(=O)(=O)N/C(=N/C(C)C)N2
InChIInChI=1S/C11H15N3O2S/c1-7(2)12-11-13-9-5-4-8(3)6-10(9)17(15,16)14-11/h4-7H,1-3H3,(H2,12,13,14)
InChIKeyGQWCPMREPBODKI-UHFFFAOYSA-N
MW253.33 g/mol
LogP1.46
Rot. Bonds1

About 7-methyl-1,1-dioxo-N-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-imine

7-methyl-1,1-dioxo-N-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 135442583) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is 7-methyl-1,1-dioxo-N-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound Name7-methyl-1,1-dioxo-N-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID135442583
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Name7-methyl-1,1-dioxo-N-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCc1ccc2c(c1)S(=O)(=O)N/C(=N/C(C)C)N2
InChIInChI=1S/C11H15N3O2S/c1-7(2)12-11-13-9-5-4-8(3)6-10(9)17(15,16)14-11/h4-7H,1-3H3,(H2,12,13,14)
InChIKeyGQWCPMREPBODKI-UHFFFAOYSA-N
XLogP1.46
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-methyl-1,1-dioxo-N-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-methyl-1,1-dioxo-N-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of 7-methyl-1,1-dioxo-N-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 135442583) is 7-methyl-1,1-dioxo-N-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for 7-methyl-1,1-dioxo-N-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for 7-methyl-1,1-dioxo-N-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-imine is Cc1ccc2c(c1)S(=O)(=O)N/C(=N/C(C)C)N2.
What is the InChIKey of 7-methyl-1,1-dioxo-N-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is GQWCPMREPBODKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-7(2)12-11-13-9-5-4-8(3)6-10(9)17(15,16)14-11/h4-7H,1-3H3,(H2,12,13,14).
What are the key properties of 7-methyl-1,1-dioxo-N-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-imine?
7-methyl-1,1-dioxo-N-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 253.33 g/mol, XLogP of 1.46, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1,1-dioxo-N-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 135442583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).