N-(cyclopropylmethyl)-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine

C11H12FN3O2S — CID 135427237

IUPACN-(cyclopropylmethyl)-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESO=S1(=O)N/C(=N/CC2CC2)Nc2ccc(F)cc21
InChIInChI=1S/C11H12FN3O2S/c12-8-3-4-9-10(5-8)18(16,17)15-11(14-9)13-6-7-1-2-7/h3-5,7H,1-2,6H2,(H2,13,14,15)
InChIKeyQQIKZGUHCCUFOH-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.30
Rot. Bonds2

About N-(cyclopropylmethyl)-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine

N-(cyclopropylmethyl)-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 135427237) has the molecular formula C11H12FN3O2S and a molecular weight of 269.30 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID135427237
Molecular FormulaC11H12FN3O2S
Molecular Weight269.30 g/mol
Exact Mass269.06
IUPAC NameN-(cyclopropylmethyl)-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESO=S1(=O)N/C(=N/CC2CC2)Nc2ccc(F)cc21
InChIInChI=1S/C11H12FN3O2S/c12-8-3-4-9-10(5-8)18(16,17)15-11(14-9)13-6-7-1-2-7/h3-5,7H,1-2,6H2,(H2,13,14,15)
InChIKeyQQIKZGUHCCUFOH-UHFFFAOYSA-N
XLogP1.30
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-Fluoro-2H-benzo[e][1,2,4]thiadiazin-3(4H)-one 1,1-dioxide
CID 11096006
4-cyclopropyl-7-fluoro-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide
CID 67531324
2H-1,2,4-Benzothiadiazine, 3,4-dihydro-, 1,1-dioxide
CID 120220
4-ethyl-7-fluoro-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide
CID 16732615
4-Cyclopropyl-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine 1,1-dioxide
CID 67530213
3-Ethylamino-6,7-difluoro-4H-1,2,4-benzothiadiazine 1,1-dioxide
CID 135409727
6,7-difluoro-1,1-dioxo-N-propan-2-yl-4H-1lambda6,2,4-benzothiadiazin-3-imine
CID 135428940
3-(Cyclobutylamino)-7-fluoro-4H-1,2,4-benzothiadiazine 1,1-dioxide
CID 135438180
3-(Ethylamino)-7-fluoro-4h-1,2,4-benzothiadiazine-1,1-dioxide
CID 135453859
7-iodo-N-(3-methylbutan-2-yl)-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-imine
CID 135475240
7-fluoro-1,1-dioxo-N-propan-2-yl-4H-1lambda6,2,4-benzothiadiazin-3-imine
CID 135491293
3-fluoro-6a,7,8,9,10,11-hexahydro-6H-azepino[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide
CID 2999527

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of N-(cyclopropylmethyl)-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 135427237) is N-(cyclopropylmethyl)-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for N-(cyclopropylmethyl)-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for N-(cyclopropylmethyl)-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is O=S1(=O)N/C(=N/CC2CC2)Nc2ccc(F)cc21.
What is the InChIKey of N-(cyclopropylmethyl)-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is QQIKZGUHCCUFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O2S/c12-8-3-4-9-10(5-8)18(16,17)15-11(14-9)13-6-7-1-2-7/h3-5,7H,1-2,6H2,(H2,13,14,15).
What are the key properties of N-(cyclopropylmethyl)-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
N-(cyclopropylmethyl)-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 269.30 g/mol, XLogP of 1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 135427237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).