2-(methylamino)-4H-1,2,4-benzothiadiazin-3-one

C8H9N3OS — CID 70417080

IUPAC2-(methylamino)-4H-1,2,4-benzothiadiazin-3-one
SMILESCNN1Sc2ccccc2NC1=O
InChIInChI=1S/C8H9N3OS/c1-9-11-8(12)10-6-4-2-3-5-7(6)13-11/h2-5,9H,1H3,(H,10,12)
InChIKeyZREHUIFFDWYYKZ-UHFFFAOYSA-N
MW195.25 g/mol
LogP1.68
Rot. Bonds1

About 2-(methylamino)-4H-1,2,4-benzothiadiazin-3-one

2-(methylamino)-4H-1,2,4-benzothiadiazin-3-one (PubChem CID 70417080) has the molecular formula C8H9N3OS and a molecular weight of 195.25 g/mol. Its IUPAC name is 2-(methylamino)-4H-1,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-(methylamino)-4H-1,2,4-benzothiadiazin-3-one
PubChem CID70417080
Molecular FormulaC8H9N3OS
Molecular Weight195.25 g/mol
Exact Mass195.05
IUPAC Name2-(methylamino)-4H-1,2,4-benzothiadiazin-3-one
SMILESCNN1Sc2ccccc2NC1=O
InChIInChI=1S/C8H9N3OS/c1-9-11-8(12)10-6-4-2-3-5-7(6)13-11/h2-5,9H,1H3,(H,10,12)
InChIKeyZREHUIFFDWYYKZ-UHFFFAOYSA-N
XLogP1.68
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.25
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-4H-1,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-(methylamino)-4H-1,2,4-benzothiadiazin-3-one (CID 70417080) is 2-(methylamino)-4H-1,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-(methylamino)-4H-1,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-(methylamino)-4H-1,2,4-benzothiadiazin-3-one is CNN1Sc2ccccc2NC1=O.
What is the InChIKey of 2-(methylamino)-4H-1,2,4-benzothiadiazin-3-one?
The InChIKey is ZREHUIFFDWYYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3OS/c1-9-11-8(12)10-6-4-2-3-5-7(6)13-11/h2-5,9H,1H3,(H,10,12).
What are the key properties of 2-(methylamino)-4H-1,2,4-benzothiadiazin-3-one?
2-(methylamino)-4H-1,2,4-benzothiadiazin-3-one has a molecular weight of 195.25 g/mol, XLogP of 1.68, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-4H-1,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 70417080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).