N-ethyl-7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine

C10H13N3O2S — CID 135412954

IUPACN-ethyl-7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCC/N=C1\Nc2ccc(C)cc2S(=O)(=O)N1
InChIInChI=1S/C10H13N3O2S/c1-3-11-10-12-8-5-4-7(2)6-9(8)16(14,15)13-10/h4-6H,3H2,1-2H3,(H2,11,12,13)
InChIKeyPSRMBEQVXPPVEY-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.07
Rot. Bonds1

About N-ethyl-7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine

N-ethyl-7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 135412954) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is N-ethyl-7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound NameN-ethyl-7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID135412954
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC NameN-ethyl-7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCC/N=C1\Nc2ccc(C)cc2S(=O)(=O)N1
InChIInChI=1S/C10H13N3O2S/c1-3-11-10-12-8-5-4-7(2)6-9(8)16(14,15)13-10/h4-6H,3H2,1-2H3,(H2,11,12,13)
InChIKeyPSRMBEQVXPPVEY-UHFFFAOYSA-N
XLogP1.07
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of N-ethyl-7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 135412954) is N-ethyl-7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for N-ethyl-7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for N-ethyl-7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is CC/N=C1\Nc2ccc(C)cc2S(=O)(=O)N1.
What is the InChIKey of N-ethyl-7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is PSRMBEQVXPPVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S/c1-3-11-10-12-8-5-4-7(2)6-9(8)16(14,15)13-10/h4-6H,3H2,1-2H3,(H2,11,12,13).
What are the key properties of N-ethyl-7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
N-ethyl-7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 239.30 g/mol, XLogP of 1.07, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 135412954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).