[1,2,4]thiadiazolo[2,3-a]pyrimidin-8-ium-2-amine bromide

C5H5BrN4S — CID 130155542

IUPAC[1,2,4]thiadiazolo[2,3-a]pyrimidin-8-ium-2-amine bromide
SMILESNc1nc2nccc[n+]2s1.[Br-]
InChIInChI=1S/C5H4N4S.BrH/c6-4-8-5-7-2-1-3-9(5)10-4;/h1-3,6H;1H
InChIKeyCTVAGIOLTBKQCF-UHFFFAOYSA-N
MW233.09 g/mol
LogP-3.14
Rot. Bonds

About [1,2,4]thiadiazolo[2,3-a]pyrimidin-8-ium-2-amine bromide

[1,2,4]thiadiazolo[2,3-a]pyrimidin-8-ium-2-amine bromide (PubChem CID 130155542) has the molecular formula C5H5BrN4S and a molecular weight of 233.09 g/mol. Its IUPAC name is [1,2,4]thiadiazolo[2,3-a]pyrimidin-8-ium-2-amine bromide.

Molecular Properties

Compound Name[1,2,4]thiadiazolo[2,3-a]pyrimidin-8-ium-2-amine bromide
PubChem CID130155542
Molecular FormulaC5H5BrN4S
Molecular Weight233.09 g/mol
Exact Mass231.94
IUPAC Name[1,2,4]thiadiazolo[2,3-a]pyrimidin-8-ium-2-amine bromide
SMILESNc1nc2nccc[n+]2s1.[Br-]
InChIInChI=1S/C5H4N4S.BrH/c6-4-8-5-7-2-1-3-9(5)10-4;/h1-3,6H;1H
InChIKeyCTVAGIOLTBKQCF-UHFFFAOYSA-N
XLogP-3.14
TPSA55.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.09
LogP ≤ 5-3.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1,2,4]thiadiazolo[2,3-a]pyrimidin-8-ium-2-amine bromide?
The IUPAC name of [1,2,4]thiadiazolo[2,3-a]pyrimidin-8-ium-2-amine bromide (CID 130155542) is [1,2,4]thiadiazolo[2,3-a]pyrimidin-8-ium-2-amine bromide.
What is the SMILES notation for [1,2,4]thiadiazolo[2,3-a]pyrimidin-8-ium-2-amine bromide?
The canonical SMILES for [1,2,4]thiadiazolo[2,3-a]pyrimidin-8-ium-2-amine bromide is Nc1nc2nccc[n+]2s1.[Br-].
What is the InChIKey of [1,2,4]thiadiazolo[2,3-a]pyrimidin-8-ium-2-amine bromide?
The InChIKey is CTVAGIOLTBKQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N4S.BrH/c6-4-8-5-7-2-1-3-9(5)10-4;/h1-3,6H;1H.
What are the key properties of [1,2,4]thiadiazolo[2,3-a]pyrimidin-8-ium-2-amine bromide?
[1,2,4]thiadiazolo[2,3-a]pyrimidin-8-ium-2-amine bromide has a molecular weight of 233.09 g/mol, XLogP of -3.14, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,2,4]thiadiazolo[2,3-a]pyrimidin-8-ium-2-amine bromide is sourced from PubChem (CID 130155542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).