4,5-dimethyl-3H-1,3,4-oxadiazol-4-ium-2-thione

C4H7N2OS+ — CID 18721246

IUPAC4,5-dimethyl-3H-1,3,4-oxadiazol-4-ium-2-thione
SMILESCc1oc(=S)[nH][n+]1C
InChIInChI=1S/C4H6N2OS/c1-3-6(2)5-4(8)7-3/h1-2H3/p+1
InChIKeyOPPYOTNAGFAPJV-UHFFFAOYSA-O
MW131.18 g/mol
LogP0.47
Rot. Bonds

About 4,5-dimethyl-3H-1,3,4-oxadiazol-4-ium-2-thione

4,5-dimethyl-3H-1,3,4-oxadiazol-4-ium-2-thione (PubChem CID 18721246) has the molecular formula C4H7N2OS+ and a molecular weight of 131.18 g/mol. Its IUPAC name is 4,5-dimethyl-3H-1,3,4-oxadiazol-4-ium-2-thione.

Molecular Properties

Compound Name4,5-dimethyl-3H-1,3,4-oxadiazol-4-ium-2-thione
PubChem CID18721246
Molecular FormulaC4H7N2OS+
Molecular Weight131.18 g/mol
Exact Mass131.03
IUPAC Name4,5-dimethyl-3H-1,3,4-oxadiazol-4-ium-2-thione
SMILESCc1oc(=S)[nH][n+]1C
InChIInChI=1S/C4H6N2OS/c1-3-6(2)5-4(8)7-3/h1-2H3/p+1
InChIKeyOPPYOTNAGFAPJV-UHFFFAOYSA-O
XLogP0.47
TPSA32.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.18
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-3H-1,3,4-oxadiazol-4-ium-2-thione?
The IUPAC name of 4,5-dimethyl-3H-1,3,4-oxadiazol-4-ium-2-thione (CID 18721246) is 4,5-dimethyl-3H-1,3,4-oxadiazol-4-ium-2-thione.
What is the SMILES notation for 4,5-dimethyl-3H-1,3,4-oxadiazol-4-ium-2-thione?
The canonical SMILES for 4,5-dimethyl-3H-1,3,4-oxadiazol-4-ium-2-thione is Cc1oc(=S)[nH][n+]1C.
What is the InChIKey of 4,5-dimethyl-3H-1,3,4-oxadiazol-4-ium-2-thione?
The InChIKey is OPPYOTNAGFAPJV-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H6N2OS/c1-3-6(2)5-4(8)7-3/h1-2H3/p+1.
What are the key properties of 4,5-dimethyl-3H-1,3,4-oxadiazol-4-ium-2-thione?
4,5-dimethyl-3H-1,3,4-oxadiazol-4-ium-2-thione has a molecular weight of 131.18 g/mol, XLogP of 0.47, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-3H-1,3,4-oxadiazol-4-ium-2-thione is sourced from PubChem (CID 18721246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).