7-butyl-3-methylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C12H16N2O2S2 — CID 82213725

IUPAC7-butyl-3-methylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCCCCc1ccc2c(c1)S(=O)(=O)N=C(SC)N2
InChIInChI=1S/C12H16N2O2S2/c1-3-4-5-9-6-7-10-11(8-9)18(15,16)14-12(13-10)17-2/h6-8H,3-5H2,1-2H3,(H,13,14)
InChIKeyDCUPECWUABLOKI-UHFFFAOYSA-N
MW284.41 g/mol
LogP2.86
Rot. Bonds3

About 7-butyl-3-methylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

7-butyl-3-methylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 82213725) has the molecular formula C12H16N2O2S2 and a molecular weight of 284.41 g/mol. Its IUPAC name is 7-butyl-3-methylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name7-butyl-3-methylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID82213725
Molecular FormulaC12H16N2O2S2
Molecular Weight284.41 g/mol
Exact Mass284.07
IUPAC Name7-butyl-3-methylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCCCCc1ccc2c(c1)S(=O)(=O)N=C(SC)N2
InChIInChI=1S/C12H16N2O2S2/c1-3-4-5-9-6-7-10-11(8-9)18(15,16)14-12(13-10)17-2/h6-8H,3-5H2,1-2H3,(H,13,14)
InChIKeyDCUPECWUABLOKI-UHFFFAOYSA-N
XLogP2.86
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-butyl-3-methylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide 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

3-butylsulfanyl-7-methoxy-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 82213681
2-[(7-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]butanoic acid
CID 82213645
N,7-dibutyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
CID 136924276
7-chloro-3-pentyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 119090237
3-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propan-1-ol
CID 94948869
3-(2,2-dimethoxyethylsulfanyl)-7-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 94948865
5-butyl-1,3-dihydroindol-2-one
CID 10219749
3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-hexylchromen-2-one
CID 134911897
7-chloro-3-ethyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 23274161
N-(3,5-dimethylphenyl)-2-[(7-fluoro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide
CID 7386859
3,8-di(nonyl)-6,11-dihydro-5H-benzo[b][1]benzazepine
CID 170778877
3-(1,1-dioxo-7-propyl-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-1,8-naphthyridin-2-one
CID 174487454

Frequently Asked Questions

What is the IUPAC name of 7-butyl-3-methylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 7-butyl-3-methylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 82213725) is 7-butyl-3-methylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 7-butyl-3-methylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 7-butyl-3-methylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is CCCCc1ccc2c(c1)S(=O)(=O)N=C(SC)N2.
What is the InChIKey of 7-butyl-3-methylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is DCUPECWUABLOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S2/c1-3-4-5-9-6-7-10-11(8-9)18(15,16)14-12(13-10)17-2/h6-8H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 7-butyl-3-methylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
7-butyl-3-methylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 284.41 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-3-methylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 82213725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).