3-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole

C8H8N3S+ — CID 19075418

IUPAC3-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole
SMILESC[n+]1cccc(-c2cnsn2)c1
InChIInChI=1S/C8H8N3S/c1-11-4-2-3-7(6-11)8-5-9-12-10-8/h2-6H,1H3/q+1
InChIKeyQOYOECJRCZDADL-UHFFFAOYSA-N
MW178.24 g/mol
LogP1.03
Rot. Bonds1

About 3-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole

3-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole (PubChem CID 19075418) has the molecular formula C8H8N3S+ and a molecular weight of 178.24 g/mol. Its IUPAC name is 3-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole
PubChem CID19075418
Molecular FormulaC8H8N3S+
Molecular Weight178.24 g/mol
Exact Mass178.04
IUPAC Name3-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole
SMILESC[n+]1cccc(-c2cnsn2)c1
InChIInChI=1S/C8H8N3S/c1-11-4-2-3-7(6-11)8-5-9-12-10-8/h2-6H,1H3/q+1
InChIKeyQOYOECJRCZDADL-UHFFFAOYSA-N
XLogP1.03
TPSA29.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole iodide
CID 50742334
2-methyl-4-(1-methylpyridin-1-ium-3-yl)-1,3-oxazole iodide
CID 19018576
4-(1,2,5-thiadiazol-3-yl)phenol
CID 137292619
3-(1-methylpyridin-1-ium-3-yl)-4-[2-[2-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]oxy]ethoxy]ethoxy]-1,2,5-thiadiazole
CID 11017982
3-(1-methylpyridin-1-ium-3-yl)-4-[8-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]oxy]octoxy]-1,2,5-thiadiazole diiodide
CID 10941680
3-(4-chlorophenyl)-1-methylpyridin-1-ium
CID 90944052
3-(1-methylpyridin-1-ium-3-yl)-4-[9-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]nonylsulfanyl]-1,2,5-thiadiazole diiodide
CID 10876517
3-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-1-ol iodide
CID 45141996
3-(1-methylpyridin-1-ium-3-yl)-4-prop-2-ynoxy-1,2,5-thiadiazole iodide
CID 19075336
3-methyl-6-(1-methylpyridin-1-ium-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole iodide
CID 102552335
3-(1-methylpyridin-1-ium-3-yl)phenol iodide
CID 24799785
3-[(E)-hex-4-enoxy]-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole iodide
CID 19075303

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole?
The IUPAC name of 3-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole (CID 19075418) is 3-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole.
What is the SMILES notation for 3-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole?
The canonical SMILES for 3-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole is C[n+]1cccc(-c2cnsn2)c1.
What is the InChIKey of 3-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole?
The InChIKey is QOYOECJRCZDADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N3S/c1-11-4-2-3-7(6-11)8-5-9-12-10-8/h2-6H,1H3/q+1.
What are the key properties of 3-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole?
3-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole has a molecular weight of 178.24 g/mol, XLogP of 1.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole is sourced from PubChem (CID 19075418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).