7-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-thione

C9H10N2O2S2 — CID 82213862

IUPAC7-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-thione
SMILESCCc1ccc2c(c1)S(=O)(=O)NC(=S)N2
InChIInChI=1S/C9H10N2O2S2/c1-2-6-3-4-7-8(5-6)15(12,13)11-9(14)10-7/h3-5H,2H2,1H3,(H2,10,11,14)
InChIKeyXKRLKKHNXQCSTL-UHFFFAOYSA-N
MW242.32 g/mol
LogP1.24
Rot. Bonds1

About 7-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-thione

7-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-thione (PubChem CID 82213862) has the molecular formula C9H10N2O2S2 and a molecular weight of 242.32 g/mol. Its IUPAC name is 7-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-thione.

Molecular Properties

Compound Name7-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-thione
PubChem CID82213862
Molecular FormulaC9H10N2O2S2
Molecular Weight242.32 g/mol
Exact Mass242.02
IUPAC Name7-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-thione
SMILESCCc1ccc2c(c1)S(=O)(=O)NC(=S)N2
InChIInChI=1S/C9H10N2O2S2/c1-2-6-3-4-7-8(5-6)15(12,13)11-9(14)10-7/h3-5H,2H2,1H3,(H2,10,11,14)
InChIKeyXKRLKKHNXQCSTL-UHFFFAOYSA-N
XLogP1.24
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-thione with MolForge

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

Launch Full Analysis

Related Compounds

7-ethyl-3-ethylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 82213720
N,7-dibutyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
CID 136924276
7-ethyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
CID 84621580
7-ethyl-3-(methoxymethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 82213756
7-ethyl-3-(3-methylbutylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 94948248
7-butoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
CID 82213874
(7-ethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)methanamine
CID 84629754
2-[(7-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]butanoic acid
CID 82213645
3-ethyl-9H-thioxanthene 10,10-dioxide
CID 157269849
3-(7-ethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propanenitrile
CID 84639487
7-bromo-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine;hydrate
CID 135845295
7-ethyl-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
CID 84620283

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-thione?
The IUPAC name of 7-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-thione (CID 82213862) is 7-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-thione.
What is the SMILES notation for 7-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-thione?
The canonical SMILES for 7-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-thione is CCc1ccc2c(c1)S(=O)(=O)NC(=S)N2.
What is the InChIKey of 7-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-thione?
The InChIKey is XKRLKKHNXQCSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2S2/c1-2-6-3-4-7-8(5-6)15(12,13)11-9(14)10-7/h3-5H,2H2,1H3,(H2,10,11,14).
What are the key properties of 7-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-thione?
7-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-thione has a molecular weight of 242.32 g/mol, XLogP of 1.24, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-thione is sourced from PubChem (CID 82213862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).