3-(6-methyl-2-pyridinyl)-2H-1,2,4-oxadiazole-5-thione

C8H7N3OS — CID 63553668

IUPAC3-(6-methyl-2-pyridinyl)-2H-1,2,4-oxadiazole-5-thione
SMILESCc1cccc(-c2nc(=S)o[nH]2)n1
InChIInChI=1S/C8H7N3OS/c1-5-3-2-4-6(9-5)7-10-8(13)12-11-7/h2-4H,1H3,(H,10,11,13)
InChIKeyXMYABKCNILPZDK-UHFFFAOYSA-N
MW193.23 g/mol
LogP2.10
Rot. Bonds1

About 3-(6-methyl-2-pyridinyl)-2H-1,2,4-oxadiazole-5-thione

3-(6-methyl-2-pyridinyl)-2H-1,2,4-oxadiazole-5-thione (PubChem CID 63553668) has the molecular formula C8H7N3OS and a molecular weight of 193.23 g/mol. Its IUPAC name is 3-(6-methyl-2-pyridinyl)-2H-1,2,4-oxadiazole-5-thione.

Molecular Properties

Compound Name3-(6-methyl-2-pyridinyl)-2H-1,2,4-oxadiazole-5-thione
PubChem CID63553668
Molecular FormulaC8H7N3OS
Molecular Weight193.23 g/mol
Exact Mass193.03
IUPAC Name3-(6-methyl-2-pyridinyl)-2H-1,2,4-oxadiazole-5-thione
SMILESCc1cccc(-c2nc(=S)o[nH]2)n1
InChIInChI=1S/C8H7N3OS/c1-5-3-2-4-6(9-5)7-10-8(13)12-11-7/h2-4H,1H3,(H,10,11,13)
InChIKeyXMYABKCNILPZDK-UHFFFAOYSA-N
XLogP2.10
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.23
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6-methyl-2-pyridinyl)-2H-1,2,4-oxadiazole-5-thione?
The IUPAC name of 3-(6-methyl-2-pyridinyl)-2H-1,2,4-oxadiazole-5-thione (CID 63553668) is 3-(6-methyl-2-pyridinyl)-2H-1,2,4-oxadiazole-5-thione.
What is the SMILES notation for 3-(6-methyl-2-pyridinyl)-2H-1,2,4-oxadiazole-5-thione?
The canonical SMILES for 3-(6-methyl-2-pyridinyl)-2H-1,2,4-oxadiazole-5-thione is Cc1cccc(-c2nc(=S)o[nH]2)n1.
What is the InChIKey of 3-(6-methyl-2-pyridinyl)-2H-1,2,4-oxadiazole-5-thione?
The InChIKey is XMYABKCNILPZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3OS/c1-5-3-2-4-6(9-5)7-10-8(13)12-11-7/h2-4H,1H3,(H,10,11,13).
What are the key properties of 3-(6-methyl-2-pyridinyl)-2H-1,2,4-oxadiazole-5-thione?
3-(6-methyl-2-pyridinyl)-2H-1,2,4-oxadiazole-5-thione has a molecular weight of 193.23 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-2-pyridinyl)-2H-1,2,4-oxadiazole-5-thione is sourced from PubChem (CID 63553668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).