7-bromo-1,1-dioxo-N-(3-phenylpropyl)-4H-1λ6,2,4-benzothiadiazin-3-imine

C16H16BrN3O2S — CID 166857992

IUPAC7-bromo-1,1-dioxo-N-(3-phenylpropyl)-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESO=S1(=O)N/C(=N/CCCc2ccccc2)Nc2ccc(Br)cc21
InChIInChI=1S/C16H16BrN3O2S/c17-13-8-9-14-15(11-13)23(21,22)20-16(19-14)18-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10H2,(H2,18,19,20)
InChIKeyIZEXIDNLZHXJBH-UHFFFAOYSA-N
MW394.29 g/mol
LogP3.14
Rot. Bonds4

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

7-bromo-1,1-dioxo-N-(3-phenylpropyl)-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 166857992) has the molecular formula C16H16BrN3O2S and a molecular weight of 394.29 g/mol. Its IUPAC name is 7-bromo-1,1-dioxo-N-(3-phenylpropyl)-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound Name7-bromo-1,1-dioxo-N-(3-phenylpropyl)-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID166857992
Molecular FormulaC16H16BrN3O2S
Molecular Weight394.29 g/mol
Exact Mass393.01
IUPAC Name7-bromo-1,1-dioxo-N-(3-phenylpropyl)-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESO=S1(=O)N/C(=N/CCCc2ccccc2)Nc2ccc(Br)cc21
InChIInChI=1S/C16H16BrN3O2S/c17-13-8-9-14-15(11-13)23(21,22)20-16(19-14)18-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10H2,(H2,18,19,20)
InChIKeyIZEXIDNLZHXJBH-UHFFFAOYSA-N
XLogP3.14
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,7-dibutyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
CID 136924276
7-bromo-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine;hydrate
CID 135845295
N,N-dimethyl-1,1-dioxo-3-pentylimino-4H-1λ6,2,4-benzothiadiazin-7-amine
CID 136924411
1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine
CID 135452016
3-hexylimino-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-amine
CID 141026574
2-[(1,1-dioxo-7-pyrrolidin-1-yl-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethanol
CID 136924400
4-bromo-2-(3-phenylpropyl)aniline
CID 58164408
1-bromo-3-(6-phenylhexyl)benzene
CID 145197049
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-phenylethyl)butanamide
CID 135976908
N-benzyl-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135401644
6-bromo-1,1-dioxo-1,2-benzothiazol-3-one;1,1-dioxo-6-phenyl-1,2-benzothiazol-3-one
CID 158299944
7-bromo-3-propyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 56693230

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1,1-dioxo-N-(3-phenylpropyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of 7-bromo-1,1-dioxo-N-(3-phenylpropyl)-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 166857992) is 7-bromo-1,1-dioxo-N-(3-phenylpropyl)-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for 7-bromo-1,1-dioxo-N-(3-phenylpropyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for 7-bromo-1,1-dioxo-N-(3-phenylpropyl)-4H-1λ6,2,4-benzothiadiazin-3-imine is O=S1(=O)N/C(=N/CCCc2ccccc2)Nc2ccc(Br)cc21.
What is the InChIKey of 7-bromo-1,1-dioxo-N-(3-phenylpropyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is IZEXIDNLZHXJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O2S/c17-13-8-9-14-15(11-13)23(21,22)20-16(19-14)18-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10H2,(H2,18,19,20).
What are the key properties of 7-bromo-1,1-dioxo-N-(3-phenylpropyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
7-bromo-1,1-dioxo-N-(3-phenylpropyl)-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 394.29 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1,1-dioxo-N-(3-phenylpropyl)-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 166857992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).