4H-pyrido[4,3-e][1,2,4]thiadiazine-3-thione

C6H5N3S2 — CID 57095115

IUPAC4H-pyrido[4,3-e][1,2,4]thiadiazine-3-thione
SMILESS=C1NSc2cnccc2N1
InChIInChI=1S/C6H5N3S2/c10-6-8-4-1-2-7-3-5(4)11-9-6/h1-3H,(H2,8,9,10)
InChIKeyLEFHAQMTKGEXOL-UHFFFAOYSA-N
MW183.26 g/mol
LogP1.39
Rot. Bonds

About 4H-pyrido[4,3-e][1,2,4]thiadiazine-3-thione

4H-pyrido[4,3-e][1,2,4]thiadiazine-3-thione (PubChem CID 57095115) has the molecular formula C6H5N3S2 and a molecular weight of 183.26 g/mol. Its IUPAC name is 4H-pyrido[4,3-e][1,2,4]thiadiazine-3-thione.

Molecular Properties

Compound Name4H-pyrido[4,3-e][1,2,4]thiadiazine-3-thione
PubChem CID57095115
Molecular FormulaC6H5N3S2
Molecular Weight183.26 g/mol
Exact Mass182.99
IUPAC Name4H-pyrido[4,3-e][1,2,4]thiadiazine-3-thione
SMILESS=C1NSc2cnccc2N1
InChIInChI=1S/C6H5N3S2/c10-6-8-4-1-2-7-3-5(4)11-9-6/h1-3H,(H2,8,9,10)
InChIKeyLEFHAQMTKGEXOL-UHFFFAOYSA-N
XLogP1.39
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.26
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4H-pyrido[4,3-e][1,2,4]thiadiazine-3-thione?
The IUPAC name of 4H-pyrido[4,3-e][1,2,4]thiadiazine-3-thione (CID 57095115) is 4H-pyrido[4,3-e][1,2,4]thiadiazine-3-thione.
What is the SMILES notation for 4H-pyrido[4,3-e][1,2,4]thiadiazine-3-thione?
The canonical SMILES for 4H-pyrido[4,3-e][1,2,4]thiadiazine-3-thione is S=C1NSc2cnccc2N1.
What is the InChIKey of 4H-pyrido[4,3-e][1,2,4]thiadiazine-3-thione?
The InChIKey is LEFHAQMTKGEXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3S2/c10-6-8-4-1-2-7-3-5(4)11-9-6/h1-3H,(H2,8,9,10).
What are the key properties of 4H-pyrido[4,3-e][1,2,4]thiadiazine-3-thione?
4H-pyrido[4,3-e][1,2,4]thiadiazine-3-thione has a molecular weight of 183.26 g/mol, XLogP of 1.39, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-pyrido[4,3-e][1,2,4]thiadiazine-3-thione is sourced from PubChem (CID 57095115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).