7-fluoro-1,1-dioxo-N-propan-2-yl-3-propan-2-ylimino-4H-1λ6,2,4-benzothiadiazin-6-amine

C13H19FN4O2S — CID 135412921

IUPAC7-fluoro-1,1-dioxo-N-propan-2-yl-3-propan-2-ylimino-4H-1λ6,2,4-benzothiadiazin-6-amine
SMILESCC(C)/N=C1\Nc2cc(NC(C)C)c(F)cc2S(=O)(=O)N1
InChIInChI=1S/C13H19FN4O2S/c1-7(2)15-10-6-11-12(5-9(10)14)21(19,20)18-13(17-11)16-8(3)4/h5-8,15H,1-4H3,(H2,16,17,18)
InChIKeyCIKRYYGIMSKEPA-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.11
Rot. Bonds3

About 7-fluoro-1,1-dioxo-N-propan-2-yl-3-propan-2-ylimino-4H-1λ6,2,4-benzothiadiazin-6-amine

7-fluoro-1,1-dioxo-N-propan-2-yl-3-propan-2-ylimino-4H-1λ6,2,4-benzothiadiazin-6-amine (PubChem CID 135412921) has the molecular formula C13H19FN4O2S and a molecular weight of 314.39 g/mol. Its IUPAC name is 7-fluoro-1,1-dioxo-N-propan-2-yl-3-propan-2-ylimino-4H-1λ6,2,4-benzothiadiazin-6-amine.

Molecular Properties

Compound Name7-fluoro-1,1-dioxo-N-propan-2-yl-3-propan-2-ylimino-4H-1λ6,2,4-benzothiadiazin-6-amine
PubChem CID135412921
Molecular FormulaC13H19FN4O2S
Molecular Weight314.39 g/mol
Exact Mass314.12
IUPAC Name7-fluoro-1,1-dioxo-N-propan-2-yl-3-propan-2-ylimino-4H-1λ6,2,4-benzothiadiazin-6-amine
SMILESCC(C)/N=C1\Nc2cc(NC(C)C)c(F)cc2S(=O)(=O)N1
InChIInChI=1S/C13H19FN4O2S/c1-7(2)15-10-6-11-12(5-9(10)14)21(19,20)18-13(17-11)16-8(3)4/h5-8,15H,1-4H3,(H2,16,17,18)
InChIKeyCIKRYYGIMSKEPA-UHFFFAOYSA-N
XLogP2.11
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 7-fluoro-1,1-dioxo-N-propan-2-yl-3-propan-2-ylimino-4H-1λ6,2,4-benzothiadiazin-6-amine?
The IUPAC name of 7-fluoro-1,1-dioxo-N-propan-2-yl-3-propan-2-ylimino-4H-1λ6,2,4-benzothiadiazin-6-amine (CID 135412921) is 7-fluoro-1,1-dioxo-N-propan-2-yl-3-propan-2-ylimino-4H-1λ6,2,4-benzothiadiazin-6-amine.
What is the SMILES notation for 7-fluoro-1,1-dioxo-N-propan-2-yl-3-propan-2-ylimino-4H-1λ6,2,4-benzothiadiazin-6-amine?
The canonical SMILES for 7-fluoro-1,1-dioxo-N-propan-2-yl-3-propan-2-ylimino-4H-1λ6,2,4-benzothiadiazin-6-amine is CC(C)/N=C1\Nc2cc(NC(C)C)c(F)cc2S(=O)(=O)N1.
What is the InChIKey of 7-fluoro-1,1-dioxo-N-propan-2-yl-3-propan-2-ylimino-4H-1λ6,2,4-benzothiadiazin-6-amine?
The InChIKey is CIKRYYGIMSKEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN4O2S/c1-7(2)15-10-6-11-12(5-9(10)14)21(19,20)18-13(17-11)16-8(3)4/h5-8,15H,1-4H3,(H2,16,17,18).
What are the key properties of 7-fluoro-1,1-dioxo-N-propan-2-yl-3-propan-2-ylimino-4H-1λ6,2,4-benzothiadiazin-6-amine?
7-fluoro-1,1-dioxo-N-propan-2-yl-3-propan-2-ylimino-4H-1λ6,2,4-benzothiadiazin-6-amine has a molecular weight of 314.39 g/mol, XLogP of 2.11, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1,1-dioxo-N-propan-2-yl-3-propan-2-ylimino-4H-1λ6,2,4-benzothiadiazin-6-amine is sourced from PubChem (CID 135412921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).