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

C16H17N3O2S — CID 166858240

IUPAC1,1-dioxo-N-(3-phenylpropyl)-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESO=S1(=O)N/C(=N/CCCc2ccccc2)Nc2ccccc21
InChIInChI=1S/C16H17N3O2S/c20-22(21)15-11-5-4-10-14(15)18-16(19-22)17-12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-11H,6,9,12H2,(H2,17,18,19)
InChIKeyFQWMROUOSGMKIW-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.38
Rot. Bonds4

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

1,1-dioxo-N-(3-phenylpropyl)-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 166858240) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 1,1-dioxo-N-(3-phenylpropyl)-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound Name1,1-dioxo-N-(3-phenylpropyl)-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID166858240
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name1,1-dioxo-N-(3-phenylpropyl)-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESO=S1(=O)N/C(=N/CCCc2ccccc2)Nc2ccccc21
InChIInChI=1S/C16H17N3O2S/c20-22(21)15-11-5-4-10-14(15)18-16(19-22)17-12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-11H,6,9,12H2,(H2,17,18,19)
InChIKeyFQWMROUOSGMKIW-UHFFFAOYSA-N
XLogP2.38
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.38
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-N-(3-phenylpropyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of 1,1-dioxo-N-(3-phenylpropyl)-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 166858240) is 1,1-dioxo-N-(3-phenylpropyl)-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for 1,1-dioxo-N-(3-phenylpropyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for 1,1-dioxo-N-(3-phenylpropyl)-4H-1λ6,2,4-benzothiadiazin-3-imine is O=S1(=O)N/C(=N/CCCc2ccccc2)Nc2ccccc21.
What is the InChIKey of 1,1-dioxo-N-(3-phenylpropyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is FQWMROUOSGMKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c20-22(21)15-11-5-4-10-14(15)18-16(19-22)17-12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-11H,6,9,12H2,(H2,17,18,19).
What are the key properties of 1,1-dioxo-N-(3-phenylpropyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
1,1-dioxo-N-(3-phenylpropyl)-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 315.40 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-(3-phenylpropyl)-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 166858240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).