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

C12H15N3O2S — CID 135405980

IUPACN-cyclobutyl-7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCc1ccc2c(c1)S(=O)(=O)N/C(=N/C1CCC1)N2
InChIInChI=1S/C12H15N3O2S/c1-8-5-6-10-11(7-8)18(16,17)15-12(14-10)13-9-3-2-4-9/h5-7,9H,2-4H2,1H3,(H2,13,14,15)
InChIKeyUHSOGNWPYNHEBY-UHFFFAOYSA-N
MW265.34 g/mol
LogP1.61
Rot. Bonds1

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

N-cyclobutyl-7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 135405980) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is N-cyclobutyl-7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound NameN-cyclobutyl-7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID135405980
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC NameN-cyclobutyl-7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCc1ccc2c(c1)S(=O)(=O)N/C(=N/C1CCC1)N2
InChIInChI=1S/C12H15N3O2S/c1-8-5-6-10-11(7-8)18(16,17)15-12(14-10)13-9-3-2-4-9/h5-7,9H,2-4H2,1H3,(H2,13,14,15)
InChIKeyUHSOGNWPYNHEBY-UHFFFAOYSA-N
XLogP1.61
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.61
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

2H-1,2,4-Benzothiadiazin-3(4H)-one, 7-methyl-, 1,1-dioxide
CID 10081897
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
4-Cyclopropyl-7-methyl-2,3-dihydro-1lambda6,2,4-benzothiadiazine 1,1-dioxide
CID 67529506
N-butan-2-yl-7-iodo-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-imine
CID 135405243
3-Propylamino-7-trifluoromethyl-4H-1,2,4-benzothiadiazine 1,1-dioxide
CID 135412919
3-sec-Butylamino-7-trifluoromethyl-4H-1,2,4-benzothiadiazine 1,1-dioxide
CID 135436591
3-Isopropylamino-7-methyl-4H-1,2,4-benzothiadiazine 1,1-dioxide
CID 135442583
7-fluoro-1,1-dioxo-N-propyl-4H-1lambda6,2,4-benzothiadiazin-3-imine
CID 135443491

Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of N-cyclobutyl-7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 135405980) is N-cyclobutyl-7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for N-cyclobutyl-7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for N-cyclobutyl-7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is Cc1ccc2c(c1)S(=O)(=O)N/C(=N/C1CCC1)N2.
What is the InChIKey of N-cyclobutyl-7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is UHSOGNWPYNHEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-8-5-6-10-11(7-8)18(16,17)15-12(14-10)13-9-3-2-4-9/h5-7,9H,2-4H2,1H3,(H2,13,14,15).
What are the key properties of N-cyclobutyl-7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
N-cyclobutyl-7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 265.34 g/mol, XLogP of 1.61, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 135405980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).