N,N-dimethyl-3-(2-methylprop-2-enylsulfanyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-amine

C13H17N3O2S2 — CID 94948858

IUPACN,N-dimethyl-3-(2-methylprop-2-enylsulfanyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-amine
SMILESC=C(C)CSC1=NS(=O)(=O)c2cc(N(C)C)ccc2N1
InChIInChI=1S/C13H17N3O2S2/c1-9(2)8-19-13-14-11-6-5-10(16(3)4)7-12(11)20(17,18)15-13/h5-7H,1,8H2,2-4H3,(H,14,15)
InChIKeyQKHVFKJHAFTMFX-UHFFFAOYSA-N
MW311.43 g/mol
LogP2.53
Rot. Bonds3

About N,N-dimethyl-3-(2-methylprop-2-enylsulfanyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-amine

N,N-dimethyl-3-(2-methylprop-2-enylsulfanyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-amine (PubChem CID 94948858) has the molecular formula C13H17N3O2S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is N,N-dimethyl-3-(2-methylprop-2-enylsulfanyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-(2-methylprop-2-enylsulfanyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-amine
PubChem CID94948858
Molecular FormulaC13H17N3O2S2
Molecular Weight311.43 g/mol
Exact Mass311.08
IUPAC NameN,N-dimethyl-3-(2-methylprop-2-enylsulfanyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-amine
SMILESC=C(C)CSC1=NS(=O)(=O)c2cc(N(C)C)ccc2N1
InChIInChI=1S/C13H17N3O2S2/c1-9(2)8-19-13-14-11-6-5-10(16(3)4)7-12(11)20(17,18)15-13/h5-7H,1,8H2,2-4H3,(H,14,15)
InChIKeyQKHVFKJHAFTMFX-UHFFFAOYSA-N
XLogP2.53
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-(2-methylprop-2-enylsulfanyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-amine?
The IUPAC name of N,N-dimethyl-3-(2-methylprop-2-enylsulfanyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-amine (CID 94948858) is N,N-dimethyl-3-(2-methylprop-2-enylsulfanyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-amine.
What is the SMILES notation for N,N-dimethyl-3-(2-methylprop-2-enylsulfanyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-amine?
The canonical SMILES for N,N-dimethyl-3-(2-methylprop-2-enylsulfanyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-amine is C=C(C)CSC1=NS(=O)(=O)c2cc(N(C)C)ccc2N1.
What is the InChIKey of N,N-dimethyl-3-(2-methylprop-2-enylsulfanyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-amine?
The InChIKey is QKHVFKJHAFTMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S2/c1-9(2)8-19-13-14-11-6-5-10(16(3)4)7-12(11)20(17,18)15-13/h5-7H,1,8H2,2-4H3,(H,14,15).
What are the key properties of N,N-dimethyl-3-(2-methylprop-2-enylsulfanyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-amine?
N,N-dimethyl-3-(2-methylprop-2-enylsulfanyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-amine has a molecular weight of 311.43 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-(2-methylprop-2-enylsulfanyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-amine is sourced from PubChem (CID 94948858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).