1,1-dioxo-7-pentyl-N-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-imine

C15H23N3O2S — CID 135436575

IUPAC1,1-dioxo-7-pentyl-N-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCCCCCc1ccc2c(c1)S(=O)(=O)N/C(=N/C(C)C)N2
InChIInChI=1S/C15H23N3O2S/c1-4-5-6-7-12-8-9-13-14(10-12)21(19,20)18-15(17-13)16-11(2)3/h8-11H,4-7H2,1-3H3,(H2,16,17,18)
InChIKeyAVEQQHUEOFDHQY-UHFFFAOYSA-N
MW309.44 g/mol
LogP2.89
Rot. Bonds5

About 1,1-dioxo-7-pentyl-N-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-imine

1,1-dioxo-7-pentyl-N-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 135436575) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is 1,1-dioxo-7-pentyl-N-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound Name1,1-dioxo-7-pentyl-N-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID135436575
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name1,1-dioxo-7-pentyl-N-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCCCCCc1ccc2c(c1)S(=O)(=O)N/C(=N/C(C)C)N2
InChIInChI=1S/C15H23N3O2S/c1-4-5-6-7-12-8-9-13-14(10-12)21(19,20)18-15(17-13)16-11(2)3/h8-11H,4-7H2,1-3H3,(H2,16,17,18)
InChIKeyAVEQQHUEOFDHQY-UHFFFAOYSA-N
XLogP2.89
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-7-pentyl-N-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of 1,1-dioxo-7-pentyl-N-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 135436575) is 1,1-dioxo-7-pentyl-N-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for 1,1-dioxo-7-pentyl-N-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for 1,1-dioxo-7-pentyl-N-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-imine is CCCCCc1ccc2c(c1)S(=O)(=O)N/C(=N/C(C)C)N2.
What is the InChIKey of 1,1-dioxo-7-pentyl-N-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is AVEQQHUEOFDHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-4-5-6-7-12-8-9-13-14(10-12)21(19,20)18-15(17-13)16-11(2)3/h8-11H,4-7H2,1-3H3,(H2,16,17,18).
What are the key properties of 1,1-dioxo-7-pentyl-N-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-imine?
1,1-dioxo-7-pentyl-N-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 309.44 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-7-pentyl-N-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 135436575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).