4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazine-3-thione

C8H8N2O2S2 — CID 53367498

IUPAC4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazine-3-thione
SMILESCN1C(=S)NS(=O)(=O)c2ccccc21
InChIInChI=1S/C8H8N2O2S2/c1-10-6-4-2-3-5-7(6)14(11,12)9-8(10)13/h2-5H,1H3,(H,9,13)
InChIKeyCTABAIIXBJABCV-UHFFFAOYSA-N
MW228.30 g/mol
LogP0.70
Rot. Bonds

About 4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazine-3-thione

4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazine-3-thione (PubChem CID 53367498) has the molecular formula C8H8N2O2S2 and a molecular weight of 228.30 g/mol. Its IUPAC name is 4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazine-3-thione.

Molecular Properties

Compound Name4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazine-3-thione
PubChem CID53367498
Molecular FormulaC8H8N2O2S2
Molecular Weight228.30 g/mol
Exact Mass228.00
IUPAC Name4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazine-3-thione
SMILESCN1C(=S)NS(=O)(=O)c2ccccc21
InChIInChI=1S/C8H8N2O2S2/c1-10-6-4-2-3-5-7(6)14(11,12)9-8(10)13/h2-5H,1H3,(H,9,13)
InChIKeyCTABAIIXBJABCV-UHFFFAOYSA-N
XLogP0.70
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;3-methyl-1,1-dioxo-1,3-benzothiazol-2-one
CID 91272415
sodium 4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-olate
CID 44891109
N-(2-aminophenyl)-4-[(1,1-dioxo-3-sulfanylidene-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzamide
CID 58754982
10-methyl-5,5-dioxophenothiazin-3-amine
CID 10244354
1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide
CID 10500043
2-(10-methyl-5,5-dioxophenothiazin-2-yl)-2-oxoacetic acid
CID 151297864
1,1-dioxo-1,2-benzothiazol-3-one;hydrate
CID 66978509
copper(1+);1,1-dioxo-1,2-benzothiazol-3-one
CID 23615957
1,1-dioxo-1,2-benzothiazol-3-one;hydron
CID 135264124
1,1-dioxo-1,2-benzothiazol-3-one;iron
CID 175330188
1,2-Benzothiazol-3(2H)-one 1,1-dioxide disodium salt
CID 69118459
CID 67677158
CID 67677158

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazine-3-thione?
The IUPAC name of 4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazine-3-thione (CID 53367498) is 4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazine-3-thione.
What is the SMILES notation for 4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazine-3-thione?
The canonical SMILES for 4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazine-3-thione is CN1C(=S)NS(=O)(=O)c2ccccc21.
What is the InChIKey of 4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazine-3-thione?
The InChIKey is CTABAIIXBJABCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2S2/c1-10-6-4-2-3-5-7(6)14(11,12)9-8(10)13/h2-5H,1H3,(H,9,13).
What are the key properties of 4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazine-3-thione?
4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazine-3-thione has a molecular weight of 228.30 g/mol, XLogP of 0.70, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazine-3-thione is sourced from PubChem (CID 53367498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).