2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazol-5-amine

C6H7N3O2S — CID 24695651

IUPAC2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazol-5-amine
SMILESNc1ccc2c(c1)NS(=O)(=O)N2
InChIInChI=1S/C6H7N3O2S/c7-4-1-2-5-6(3-4)9-12(10,11)8-5/h1-3,8-9H,7H2
InChIKeyJIRFLIJPYSOJBF-UHFFFAOYSA-N
MW185.21 g/mol
LogP0.35
Rot. Bonds

About 2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazol-5-amine

2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazol-5-amine (PubChem CID 24695651) has the molecular formula C6H7N3O2S and a molecular weight of 185.21 g/mol. Its IUPAC name is 2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazol-5-amine.

Molecular Properties

Compound Name2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazol-5-amine
PubChem CID24695651
Molecular FormulaC6H7N3O2S
Molecular Weight185.21 g/mol
Exact Mass185.03
IUPAC Name2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazol-5-amine
SMILESNc1ccc2c(c1)NS(=O)(=O)N2
InChIInChI=1S/C6H7N3O2S/c7-4-1-2-5-6(3-4)9-12(10,11)8-5/h1-3,8-9H,7H2
InChIKeyJIRFLIJPYSOJBF-UHFFFAOYSA-N
XLogP0.35
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.21
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_E(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazol-5-amine?
The IUPAC name of 2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazol-5-amine (CID 24695651) is 2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazol-5-amine.
What is the SMILES notation for 2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazol-5-amine?
The canonical SMILES for 2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazol-5-amine is Nc1ccc2c(c1)NS(=O)(=O)N2.
What is the InChIKey of 2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazol-5-amine?
The InChIKey is JIRFLIJPYSOJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O2S/c7-4-1-2-5-6(3-4)9-12(10,11)8-5/h1-3,8-9H,7H2.
What are the key properties of 2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazol-5-amine?
2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazol-5-amine has a molecular weight of 185.21 g/mol, XLogP of 0.35, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazol-5-amine is sourced from PubChem (CID 24695651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).