3-(4H-quinolizin-1-yl)-6H-1,2,5-thiadiazine

C12H11N3S — CID 87883428

IUPAC3-(4H-quinolizin-1-yl)-6H-1,2,5-thiadiazine
SMILESC1=CC2=C(C3=NSCN=C3)C=CCN2C=C1
InChIInChI=1S/C12H11N3S/c1-2-6-15-7-3-4-10(12(15)5-1)11-8-13-9-16-14-11/h1-6,8H,7,9H2
InChIKeyAKNUAALLRILVSO-UHFFFAOYSA-N
MW229.31 g/mol
LogP2.33
Rot. Bonds1

About 3-(4H-quinolizin-1-yl)-6H-1,2,5-thiadiazine

3-(4H-quinolizin-1-yl)-6H-1,2,5-thiadiazine (PubChem CID 87883428) has the molecular formula C12H11N3S and a molecular weight of 229.31 g/mol. Its IUPAC name is 3-(4H-quinolizin-1-yl)-6H-1,2,5-thiadiazine.

Molecular Properties

Compound Name3-(4H-quinolizin-1-yl)-6H-1,2,5-thiadiazine
PubChem CID87883428
Molecular FormulaC12H11N3S
Molecular Weight229.31 g/mol
Exact Mass229.07
IUPAC Name3-(4H-quinolizin-1-yl)-6H-1,2,5-thiadiazine
SMILESC1=CC2=C(C3=NSCN=C3)C=CCN2C=C1
InChIInChI=1S/C12H11N3S/c1-2-6-15-7-3-4-10(12(15)5-1)11-8-13-9-16-14-11/h1-6,8H,7,9H2
InChIKeyAKNUAALLRILVSO-UHFFFAOYSA-N
XLogP2.33
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4H-quinolizin-1-yl)-6H-1,2,5-thiadiazine?
The IUPAC name of 3-(4H-quinolizin-1-yl)-6H-1,2,5-thiadiazine (CID 87883428) is 3-(4H-quinolizin-1-yl)-6H-1,2,5-thiadiazine.
What is the SMILES notation for 3-(4H-quinolizin-1-yl)-6H-1,2,5-thiadiazine?
The canonical SMILES for 3-(4H-quinolizin-1-yl)-6H-1,2,5-thiadiazine is C1=CC2=C(C3=NSCN=C3)C=CCN2C=C1.
What is the InChIKey of 3-(4H-quinolizin-1-yl)-6H-1,2,5-thiadiazine?
The InChIKey is AKNUAALLRILVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3S/c1-2-6-15-7-3-4-10(12(15)5-1)11-8-13-9-16-14-11/h1-6,8H,7,9H2.
What are the key properties of 3-(4H-quinolizin-1-yl)-6H-1,2,5-thiadiazine?
3-(4H-quinolizin-1-yl)-6H-1,2,5-thiadiazine has a molecular weight of 229.31 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4H-quinolizin-1-yl)-6H-1,2,5-thiadiazine is sourced from PubChem (CID 87883428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).