3-hexylimino-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-amine

C13H20N4O2S — CID 141026574

IUPAC3-hexylimino-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-amine
SMILESCCCCCC/N=C1\Nc2cc(N)ccc2S(=O)(=O)N1
InChIInChI=1S/C13H20N4O2S/c1-2-3-4-5-8-15-13-16-11-9-10(14)6-7-12(11)20(18,19)17-13/h6-7,9H,2-5,8,14H2,1H3,(H2,15,16,17)
InChIKeySCNDZHUIGCHMJS-UHFFFAOYSA-N
MW296.40 g/mol
LogP1.91
Rot. Bonds5

About 3-hexylimino-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-amine

3-hexylimino-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-amine (PubChem CID 141026574) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is 3-hexylimino-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-amine.

Molecular Properties

Compound Name3-hexylimino-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-amine
PubChem CID141026574
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Name3-hexylimino-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-amine
SMILESCCCCCC/N=C1\Nc2cc(N)ccc2S(=O)(=O)N1
InChIInChI=1S/C13H20N4O2S/c1-2-3-4-5-8-15-13-16-11-9-10(14)6-7-12(11)20(18,19)17-13/h6-7,9H,2-5,8,14H2,1H3,(H2,15,16,17)
InChIKeySCNDZHUIGCHMJS-UHFFFAOYSA-N
XLogP1.91
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hexylimino-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-amine?
The IUPAC name of 3-hexylimino-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-amine (CID 141026574) is 3-hexylimino-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-amine.
What is the SMILES notation for 3-hexylimino-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-amine?
The canonical SMILES for 3-hexylimino-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-amine is CCCCCC/N=C1\Nc2cc(N)ccc2S(=O)(=O)N1.
What is the InChIKey of 3-hexylimino-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-amine?
The InChIKey is SCNDZHUIGCHMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-2-3-4-5-8-15-13-16-11-9-10(14)6-7-12(11)20(18,19)17-13/h6-7,9H,2-5,8,14H2,1H3,(H2,15,16,17).
What are the key properties of 3-hexylimino-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-amine?
3-hexylimino-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-amine has a molecular weight of 296.40 g/mol, XLogP of 1.91, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexylimino-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-amine is sourced from PubChem (CID 141026574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).