3-pyrazin-2-yl-2H-1,2,4-oxadiazole-5-thione

C6H4N4OS — CID 3000453

IUPAC3-pyrazin-2-yl-2H-1,2,4-oxadiazole-5-thione
SMILESS=c1nc(-c2cnccn2)[nH]o1
InChIInChI=1S/C6H4N4OS/c12-6-9-5(10-11-6)4-3-7-1-2-8-4/h1-3H,(H,9,10,12)
InChIKeyRMIPQHUGPXYCNJ-UHFFFAOYSA-N
MW180.19 g/mol
LogP1.19
Rot. Bonds1

About 3-pyrazin-2-yl-2H-1,2,4-oxadiazole-5-thione

3-pyrazin-2-yl-2H-1,2,4-oxadiazole-5-thione (PubChem CID 3000453) has the molecular formula C6H4N4OS and a molecular weight of 180.19 g/mol. Its IUPAC name is 3-pyrazin-2-yl-2H-1,2,4-oxadiazole-5-thione.

Molecular Properties

Compound Name3-pyrazin-2-yl-2H-1,2,4-oxadiazole-5-thione
PubChem CID3000453
Molecular FormulaC6H4N4OS
Molecular Weight180.19 g/mol
Exact Mass180.01
IUPAC Name3-pyrazin-2-yl-2H-1,2,4-oxadiazole-5-thione
SMILESS=c1nc(-c2cnccn2)[nH]o1
InChIInChI=1S/C6H4N4OS/c12-6-9-5(10-11-6)4-3-7-1-2-8-4/h1-3H,(H,9,10,12)
InChIKeyRMIPQHUGPXYCNJ-UHFFFAOYSA-N
XLogP1.19
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.19
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1H-1,2,4-Triazole-3-thiol, 5-(2-pyrazinyl)-
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Pyrazine-2-carboxamidine hydrochloride
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Pyrazine-2-carboximidamide
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N'-aminopyrazine-2-carboximidamide
CID 2800188
CID 135742049
CID 135742049
Pyrazine-2-carboximidohydrazide
CID 9583164
N'-methylpyrazine-2-carboximidamide
CID 63182040
N'-hydroxy-5-(trifluoromethyl)pyrazine-2-carboximidamide
CID 171469389
N'-hydroxy-5-(trifluoromethyl)pyrazine-2-carboximidamide
CID 174231991
Oxonio(pyrazine-2-carboximidoyl)azanide
CID 139246150

Frequently Asked Questions

What is the IUPAC name of 3-pyrazin-2-yl-2H-1,2,4-oxadiazole-5-thione?
The IUPAC name of 3-pyrazin-2-yl-2H-1,2,4-oxadiazole-5-thione (CID 3000453) is 3-pyrazin-2-yl-2H-1,2,4-oxadiazole-5-thione.
What is the SMILES notation for 3-pyrazin-2-yl-2H-1,2,4-oxadiazole-5-thione?
The canonical SMILES for 3-pyrazin-2-yl-2H-1,2,4-oxadiazole-5-thione is S=c1nc(-c2cnccn2)[nH]o1.
What is the InChIKey of 3-pyrazin-2-yl-2H-1,2,4-oxadiazole-5-thione?
The InChIKey is RMIPQHUGPXYCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N4OS/c12-6-9-5(10-11-6)4-3-7-1-2-8-4/h1-3H,(H,9,10,12).
What are the key properties of 3-pyrazin-2-yl-2H-1,2,4-oxadiazole-5-thione?
3-pyrazin-2-yl-2H-1,2,4-oxadiazole-5-thione has a molecular weight of 180.19 g/mol, XLogP of 1.19, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrazin-2-yl-2H-1,2,4-oxadiazole-5-thione is sourced from PubChem (CID 3000453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).