7-iodo-N-(3-methylbutan-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine

C12H16IN3O2S — CID 135475240

IUPAC7-iodo-N-(3-methylbutan-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCC(C)C(C)/N=C1\Nc2ccc(I)cc2S(=O)(=O)N1
InChIInChI=1S/C12H16IN3O2S/c1-7(2)8(3)14-12-15-10-5-4-9(13)6-11(10)19(17,18)16-12/h4-8H,1-3H3,(H2,14,15,16)
InChIKeyNMVRHHRSJFWXNH-UHFFFAOYSA-N
MW393.25 g/mol
LogP2.40
Rot. Bonds2

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

7-iodo-N-(3-methylbutan-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 135475240) has the molecular formula C12H16IN3O2S and a molecular weight of 393.25 g/mol. Its IUPAC name is 7-iodo-N-(3-methylbutan-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound Name7-iodo-N-(3-methylbutan-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID135475240
Molecular FormulaC12H16IN3O2S
Molecular Weight393.25 g/mol
Exact Mass393.00
IUPAC Name7-iodo-N-(3-methylbutan-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCC(C)C(C)/N=C1\Nc2ccc(I)cc2S(=O)(=O)N1
InChIInChI=1S/C12H16IN3O2S/c1-7(2)8(3)14-12-15-10-5-4-9(13)6-11(10)19(17,18)16-12/h4-8H,1-3H3,(H2,14,15,16)
InChIKeyNMVRHHRSJFWXNH-UHFFFAOYSA-N
XLogP2.40
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.25
LogP ≤ 52.40
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 7-iodo-N-(3-methylbutan-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of 7-iodo-N-(3-methylbutan-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 135475240) is 7-iodo-N-(3-methylbutan-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for 7-iodo-N-(3-methylbutan-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for 7-iodo-N-(3-methylbutan-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is CC(C)C(C)/N=C1\Nc2ccc(I)cc2S(=O)(=O)N1.
What is the InChIKey of 7-iodo-N-(3-methylbutan-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is NMVRHHRSJFWXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16IN3O2S/c1-7(2)8(3)14-12-15-10-5-4-9(13)6-11(10)19(17,18)16-12/h4-8H,1-3H3,(H2,14,15,16).
What are the key properties of 7-iodo-N-(3-methylbutan-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
7-iodo-N-(3-methylbutan-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 393.25 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-N-(3-methylbutan-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 135475240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).