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

C15H23N3O2S — CID 136924276

IUPACN,7-dibutyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCCCC/N=C1\Nc2ccc(CCCC)cc2S(=O)(=O)N1
InChIInChI=1S/C15H23N3O2S/c1-3-5-7-12-8-9-13-14(11-12)21(19,20)18-15(17-13)16-10-6-4-2/h8-9,11H,3-7,10H2,1-2H3,(H2,16,17,18)
InChIKeyLWXBUKZBNSFQKK-UHFFFAOYSA-N
MW309.44 g/mol
LogP2.89
Rot. Bonds6

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

N,7-dibutyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 136924276) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is N,7-dibutyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound NameN,7-dibutyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID136924276
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC NameN,7-dibutyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCCCC/N=C1\Nc2ccc(CCCC)cc2S(=O)(=O)N1
InChIInChI=1S/C15H23N3O2S/c1-3-5-7-12-8-9-13-14(11-12)21(19,20)18-15(17-13)16-10-6-4-2/h8-9,11H,3-7,10H2,1-2H3,(H2,16,17,18)
InChIKeyLWXBUKZBNSFQKK-UHFFFAOYSA-N
XLogP2.89
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 52.89
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,N-dimethyl-1,1-dioxo-3-pentylimino-4H-1λ6,2,4-benzothiadiazin-7-amine
CID 136924411
3-hexylimino-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-amine
CID 141026574
N-butyl-6-chloro-1,1-dioxo-4H-thieno[3,2-e][1,2,4]thiadiazin-3-imine
CID 135482125
N-butyl-6,8-dichloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
CID 136924310
7-butyl-3-methylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 82213725
2-[(1,1-dioxo-7-pyrrolidin-1-yl-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethanol
CID 136924400
2-[2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethoxy]ethanol
CID 136924443
1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine
CID 135452016
7-butoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
CID 82213874
5-hexadecyl-1,3,2λ6-benzodioxathiole 2,2-dioxide
CID 140897963
5-butyl-1,3-dihydroindol-2-one
CID 10219749
7-chloro-1,1-dioxo-N-(pyridin-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine
CID 135404744

Frequently Asked Questions

What is the IUPAC name of N,7-dibutyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of N,7-dibutyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 136924276) is N,7-dibutyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for N,7-dibutyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for N,7-dibutyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is CCCC/N=C1\Nc2ccc(CCCC)cc2S(=O)(=O)N1.
What is the InChIKey of N,7-dibutyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is LWXBUKZBNSFQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-3-5-7-12-8-9-13-14(11-12)21(19,20)18-15(17-13)16-10-6-4-2/h8-9,11H,3-7,10H2,1-2H3,(H2,16,17,18).
What are the key properties of N,7-dibutyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
N,7-dibutyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 309.44 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,7-dibutyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 136924276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).