7-fluoro-1,1-dioxo-N-propyl-4H-1λ6,2,4-benzothiadiazin-3-imine

C10H12FN3O2S — CID 135443491

IUPAC7-fluoro-1,1-dioxo-N-propyl-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCCC/N=C1\Nc2ccc(F)cc2S(=O)(=O)N1
InChIInChI=1S/C10H12FN3O2S/c1-2-5-12-10-13-8-4-3-7(11)6-9(8)17(15,16)14-10/h3-4,6H,2,5H2,1H3,(H2,12,13,14)
InChIKeyCIDUUXVAZLSDHO-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.30
Rot. Bonds2

About 7-fluoro-1,1-dioxo-N-propyl-4H-1λ6,2,4-benzothiadiazin-3-imine

7-fluoro-1,1-dioxo-N-propyl-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 135443491) has the molecular formula C10H12FN3O2S and a molecular weight of 257.29 g/mol. Its IUPAC name is 7-fluoro-1,1-dioxo-N-propyl-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound Name7-fluoro-1,1-dioxo-N-propyl-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID135443491
Molecular FormulaC10H12FN3O2S
Molecular Weight257.29 g/mol
Exact Mass257.06
IUPAC Name7-fluoro-1,1-dioxo-N-propyl-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCCC/N=C1\Nc2ccc(F)cc2S(=O)(=O)N1
InChIInChI=1S/C10H12FN3O2S/c1-2-5-12-10-13-8-4-3-7(11)6-9(8)17(15,16)14-10/h3-4,6H,2,5H2,1H3,(H2,12,13,14)
InChIKeyCIDUUXVAZLSDHO-UHFFFAOYSA-N
XLogP1.30
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
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
7-Bromo-3-isopropylamino-4H-1,2,4-benzothiadiazine 1,1-dioxide
CID 135404740
3-Ethylamino-6,7-difluoro-4H-1,2,4-benzothiadiazine 1,1-dioxide
CID 135409727
7-chloro-3-isopropylamino-4H-1,2,4-benzothiadiazine 1,1-dioxide
CID 135410919
6-chloro-N-cyclobutyl-7-fluoro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-imine
CID 135410920
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-bromo-N-ethyl-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-imine
CID 135471767

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1,1-dioxo-N-propyl-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of 7-fluoro-1,1-dioxo-N-propyl-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 135443491) is 7-fluoro-1,1-dioxo-N-propyl-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for 7-fluoro-1,1-dioxo-N-propyl-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for 7-fluoro-1,1-dioxo-N-propyl-4H-1λ6,2,4-benzothiadiazin-3-imine is CCC/N=C1\Nc2ccc(F)cc2S(=O)(=O)N1.
What is the InChIKey of 7-fluoro-1,1-dioxo-N-propyl-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is CIDUUXVAZLSDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN3O2S/c1-2-5-12-10-13-8-4-3-7(11)6-9(8)17(15,16)14-10/h3-4,6H,2,5H2,1H3,(H2,12,13,14).
What are the key properties of 7-fluoro-1,1-dioxo-N-propyl-4H-1λ6,2,4-benzothiadiazin-3-imine?
7-fluoro-1,1-dioxo-N-propyl-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 257.29 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 7-fluoro-1,1-dioxo-N-propyl-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 135443491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).