3-(1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium-5-yl)-1,2,5-thiadiazole

C8H11N3OS — CID 58732571

IUPAC3-(1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium-5-yl)-1,2,5-thiadiazole
SMILESC[N+]1([O-])CCC=C(c2cnsn2)C1
InChIInChI=1S/C8H11N3OS/c1-11(12)4-2-3-7(6-11)8-5-9-13-10-8/h3,5H,2,4,6H2,1H3
InChIKeyMAVATWQKASRVNP-UHFFFAOYSA-N
MW197.26 g/mol
LogP1.27
Rot. Bonds1

About 3-(1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium-5-yl)-1,2,5-thiadiazole

3-(1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium-5-yl)-1,2,5-thiadiazole (PubChem CID 58732571) has the molecular formula C8H11N3OS and a molecular weight of 197.26 g/mol. Its IUPAC name is 3-(1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium-5-yl)-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-(1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium-5-yl)-1,2,5-thiadiazole
PubChem CID58732571
Molecular FormulaC8H11N3OS
Molecular Weight197.26 g/mol
Exact Mass197.06
IUPAC Name3-(1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium-5-yl)-1,2,5-thiadiazole
SMILESC[N+]1([O-])CCC=C(c2cnsn2)C1
InChIInChI=1S/C8H11N3OS/c1-11(12)4-2-3-7(6-11)8-5-9-13-10-8/h3,5H,2,4,6H2,1H3
InChIKeyMAVATWQKASRVNP-UHFFFAOYSA-N
XLogP1.27
TPSA48.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium-5-yl)-1,2,5-thiadiazole?
The IUPAC name of 3-(1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium-5-yl)-1,2,5-thiadiazole (CID 58732571) is 3-(1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium-5-yl)-1,2,5-thiadiazole.
What is the SMILES notation for 3-(1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium-5-yl)-1,2,5-thiadiazole?
The canonical SMILES for 3-(1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium-5-yl)-1,2,5-thiadiazole is C[N+]1([O-])CCC=C(c2cnsn2)C1.
What is the InChIKey of 3-(1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium-5-yl)-1,2,5-thiadiazole?
The InChIKey is MAVATWQKASRVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3OS/c1-11(12)4-2-3-7(6-11)8-5-9-13-10-8/h3,5H,2,4,6H2,1H3.
What are the key properties of 3-(1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium-5-yl)-1,2,5-thiadiazole?
3-(1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium-5-yl)-1,2,5-thiadiazole has a molecular weight of 197.26 g/mol, XLogP of 1.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium-5-yl)-1,2,5-thiadiazole is sourced from PubChem (CID 58732571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).