(3-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-8-yl)methanamine

C9H11N3O2S — CID 12921360

IUPAC(3-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-8-yl)methanamine
SMILESCC1=NS(=O)(=O)c2c(CN)cccc2N1
InChIInChI=1S/C9H11N3O2S/c1-6-11-8-4-2-3-7(5-10)9(8)15(13,14)12-6/h2-4H,5,10H2,1H3,(H,11,12)
InChIKeyHTXKUNWYNIZRSD-UHFFFAOYSA-N
MW225.27 g/mol
LogP0.68
Rot. Bonds1

About (3-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-8-yl)methanamine

(3-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-8-yl)methanamine (PubChem CID 12921360) has the molecular formula C9H11N3O2S and a molecular weight of 225.27 g/mol. Its IUPAC name is (3-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-8-yl)methanamine.

Molecular Properties

Compound Name(3-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-8-yl)methanamine
PubChem CID12921360
Molecular FormulaC9H11N3O2S
Molecular Weight225.27 g/mol
Exact Mass225.06
IUPAC Name(3-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-8-yl)methanamine
SMILESCC1=NS(=O)(=O)c2c(CN)cccc2N1
InChIInChI=1S/C9H11N3O2S/c1-6-11-8-4-2-3-7(5-10)9(8)15(13,14)12-6/h2-4H,5,10H2,1H3,(H,11,12)
InChIKeyHTXKUNWYNIZRSD-UHFFFAOYSA-N
XLogP0.68
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-8-yl)methanamine?
The IUPAC name of (3-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-8-yl)methanamine (CID 12921360) is (3-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-8-yl)methanamine.
What is the SMILES notation for (3-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-8-yl)methanamine?
The canonical SMILES for (3-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-8-yl)methanamine is CC1=NS(=O)(=O)c2c(CN)cccc2N1.
What is the InChIKey of (3-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-8-yl)methanamine?
The InChIKey is HTXKUNWYNIZRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2S/c1-6-11-8-4-2-3-7(5-10)9(8)15(13,14)12-6/h2-4H,5,10H2,1H3,(H,11,12).
What are the key properties of (3-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-8-yl)methanamine?
(3-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-8-yl)methanamine has a molecular weight of 225.27 g/mol, XLogP of 0.68, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-8-yl)methanamine is sourced from PubChem (CID 12921360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).