N-butyl-6,8-dichloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine

C11H13Cl2N3O2S — CID 136924310

IUPACN-butyl-6,8-dichloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCCCC/N=C1\Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1
InChIInChI=1S/C11H13Cl2N3O2S/c1-2-3-4-14-11-15-9-6-7(12)5-8(13)10(9)19(17,18)16-11/h5-6H,2-4H2,1H3,(H2,14,15,16)
InChIKeyYMWSQKRSUOYTDG-UHFFFAOYSA-N
MW322.22 g/mol
LogP2.85
Rot. Bonds3

About N-butyl-6,8-dichloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine

N-butyl-6,8-dichloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 136924310) has the molecular formula C11H13Cl2N3O2S and a molecular weight of 322.22 g/mol. Its IUPAC name is N-butyl-6,8-dichloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound NameN-butyl-6,8-dichloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID136924310
Molecular FormulaC11H13Cl2N3O2S
Molecular Weight322.22 g/mol
Exact Mass321.01
IUPAC NameN-butyl-6,8-dichloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCCCC/N=C1\Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1
InChIInChI=1S/C11H13Cl2N3O2S/c1-2-3-4-14-11-15-9-6-7(12)5-8(13)10(9)19(17,18)16-11/h5-6H,2-4H2,1H3,(H2,14,15,16)
InChIKeyYMWSQKRSUOYTDG-UHFFFAOYSA-N
XLogP2.85
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.22
LogP ≤ 52.85
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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Frequently Asked Questions

What is the IUPAC name of N-butyl-6,8-dichloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of N-butyl-6,8-dichloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 136924310) is N-butyl-6,8-dichloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for N-butyl-6,8-dichloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for N-butyl-6,8-dichloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is CCCC/N=C1\Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1.
What is the InChIKey of N-butyl-6,8-dichloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is YMWSQKRSUOYTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2N3O2S/c1-2-3-4-14-11-15-9-6-7(12)5-8(13)10(9)19(17,18)16-11/h5-6H,2-4H2,1H3,(H2,14,15,16).
What are the key properties of N-butyl-6,8-dichloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
N-butyl-6,8-dichloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 322.22 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6,8-dichloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 136924310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).