N-butan-2-yl-7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine

C11H14IN3O2S — CID 135405243

IUPACN-butan-2-yl-7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCCC(C)/N=C1\Nc2ccc(I)cc2S(=O)(=O)N1
InChIInChI=1S/C11H14IN3O2S/c1-3-7(2)13-11-14-9-5-4-8(12)6-10(9)18(16,17)15-11/h4-7H,3H2,1-2H3,(H2,13,14,15)
InChIKeyOKGYFBKWGXSILA-UHFFFAOYSA-N
MW379.22 g/mol
LogP2.15
Rot. Bonds2

About N-butan-2-yl-7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine

N-butan-2-yl-7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 135405243) has the molecular formula C11H14IN3O2S and a molecular weight of 379.22 g/mol. Its IUPAC name is N-butan-2-yl-7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound NameN-butan-2-yl-7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID135405243
Molecular FormulaC11H14IN3O2S
Molecular Weight379.22 g/mol
Exact Mass378.99
IUPAC NameN-butan-2-yl-7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCCC(C)/N=C1\Nc2ccc(I)cc2S(=O)(=O)N1
InChIInChI=1S/C11H14IN3O2S/c1-3-7(2)13-11-14-9-5-4-8(12)6-10(9)18(16,17)15-11/h4-7H,3H2,1-2H3,(H2,13,14,15)
InChIKeyOKGYFBKWGXSILA-UHFFFAOYSA-N
XLogP2.15
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.22
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of N-butan-2-yl-7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 135405243) is N-butan-2-yl-7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for N-butan-2-yl-7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for N-butan-2-yl-7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is CCC(C)/N=C1\Nc2ccc(I)cc2S(=O)(=O)N1.
What is the InChIKey of N-butan-2-yl-7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is OKGYFBKWGXSILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14IN3O2S/c1-3-7(2)13-11-14-9-5-4-8(12)6-10(9)18(16,17)15-11/h4-7H,3H2,1-2H3,(H2,13,14,15).
What are the key properties of N-butan-2-yl-7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
N-butan-2-yl-7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 379.22 g/mol, XLogP of 2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 135405243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).