3-[2-(dimethylamino)ethylsulfanyl]-N,N-dimethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-amine

C13H20N4O2S2 — CID 82213830

IUPAC3-[2-(dimethylamino)ethylsulfanyl]-N,N-dimethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-amine
SMILESCN(C)CCSC1=NS(=O)(=O)c2cc(N(C)C)ccc2N1
InChIInChI=1S/C13H20N4O2S2/c1-16(2)7-8-20-13-14-11-6-5-10(17(3)4)9-12(11)21(18,19)15-13/h5-6,9H,7-8H2,1-4H3,(H,14,15)
InChIKeyVCYDZNPHPFJTRW-UHFFFAOYSA-N
MW328.46 g/mol
LogP1.52
Rot. Bonds4

About 3-[2-(dimethylamino)ethylsulfanyl]-N,N-dimethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-amine

3-[2-(dimethylamino)ethylsulfanyl]-N,N-dimethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-amine (PubChem CID 82213830) has the molecular formula C13H20N4O2S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethylsulfanyl]-N,N-dimethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-amine.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethylsulfanyl]-N,N-dimethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-amine
PubChem CID82213830
Molecular FormulaC13H20N4O2S2
Molecular Weight328.46 g/mol
Exact Mass328.10
IUPAC Name3-[2-(dimethylamino)ethylsulfanyl]-N,N-dimethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-amine
SMILESCN(C)CCSC1=NS(=O)(=O)c2cc(N(C)C)ccc2N1
InChIInChI=1S/C13H20N4O2S2/c1-16(2)7-8-20-13-14-11-6-5-10(17(3)4)9-12(11)21(18,19)15-13/h5-6,9H,7-8H2,1-4H3,(H,14,15)
InChIKeyVCYDZNPHPFJTRW-UHFFFAOYSA-N
XLogP1.52
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-(dimethylamino)ethylsulfanyl]-N,N-dimethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-amine 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

N,N-dimethyl-3-(2-methylprop-2-enylsulfanyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-amine
CID 94948858
7-ethyl-3-(3-methylbutylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 94948248
3-butylsulfanyl-7-methoxy-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 82213681
3-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propan-1-ol
CID 94948869
7-ethoxy-3-pentylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 82213688
3-(2,2-dimethoxyethylsulfanyl)-7-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 94948865
7-ethyl-3-(methoxymethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 82213756
7-fluoro-3-prop-2-ynylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 82213848
7-butyl-3-methylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 82213725
3-[(6-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propanoic acid
CID 23275557
3-(2-pyrrolidin-1-ylethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 94948859
7-tert-butyl-3-propan-2-ylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 94948232

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethylsulfanyl]-N,N-dimethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-amine?
The IUPAC name of 3-[2-(dimethylamino)ethylsulfanyl]-N,N-dimethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-amine (CID 82213830) is 3-[2-(dimethylamino)ethylsulfanyl]-N,N-dimethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-amine.
What is the SMILES notation for 3-[2-(dimethylamino)ethylsulfanyl]-N,N-dimethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-amine?
The canonical SMILES for 3-[2-(dimethylamino)ethylsulfanyl]-N,N-dimethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-amine is CN(C)CCSC1=NS(=O)(=O)c2cc(N(C)C)ccc2N1.
What is the InChIKey of 3-[2-(dimethylamino)ethylsulfanyl]-N,N-dimethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-amine?
The InChIKey is VCYDZNPHPFJTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S2/c1-16(2)7-8-20-13-14-11-6-5-10(17(3)4)9-12(11)21(18,19)15-13/h5-6,9H,7-8H2,1-4H3,(H,14,15).
What are the key properties of 3-[2-(dimethylamino)ethylsulfanyl]-N,N-dimethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-amine?
3-[2-(dimethylamino)ethylsulfanyl]-N,N-dimethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-amine has a molecular weight of 328.46 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethylsulfanyl]-N,N-dimethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-amine is sourced from PubChem (CID 82213830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).