5-(5-methyl-1,2-oxazol-4-yl)-3H-1,3,4-oxadiazole-2-thione

C6H5N3O2S — CID 43148570

IUPAC5-(5-methyl-1,2-oxazol-4-yl)-3H-1,3,4-oxadiazole-2-thione
SMILESCc1oncc1-c1n[nH]c(=S)o1
InChIInChI=1S/C6H5N3O2S/c1-3-4(2-7-11-3)5-8-9-6(12)10-5/h2H,1H3,(H,9,12)
InChIKeyDMAZUYOWKQWAIA-UHFFFAOYSA-N
MW183.19 g/mol
LogP1.70
Rot. Bonds1

About 5-(5-methyl-1,2-oxazol-4-yl)-3H-1,3,4-oxadiazole-2-thione

5-(5-methyl-1,2-oxazol-4-yl)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 43148570) has the molecular formula C6H5N3O2S and a molecular weight of 183.19 g/mol. Its IUPAC name is 5-(5-methyl-1,2-oxazol-4-yl)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(5-methyl-1,2-oxazol-4-yl)-3H-1,3,4-oxadiazole-2-thione
PubChem CID43148570
Molecular FormulaC6H5N3O2S
Molecular Weight183.19 g/mol
Exact Mass183.01
IUPAC Name5-(5-methyl-1,2-oxazol-4-yl)-3H-1,3,4-oxadiazole-2-thione
SMILESCc1oncc1-c1n[nH]c(=S)o1
InChIInChI=1S/C6H5N3O2S/c1-3-4(2-7-11-3)5-8-9-6(12)10-5/h2H,1H3,(H,9,12)
InChIKeyDMAZUYOWKQWAIA-UHFFFAOYSA-N
XLogP1.70
TPSA67.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.19
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-(5-methyl-1,2-oxazol-4-yl)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(5-methyl-1,2-oxazol-4-yl)-3H-1,3,4-oxadiazole-2-thione (CID 43148570) is 5-(5-methyl-1,2-oxazol-4-yl)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(5-methyl-1,2-oxazol-4-yl)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(5-methyl-1,2-oxazol-4-yl)-3H-1,3,4-oxadiazole-2-thione is Cc1oncc1-c1n[nH]c(=S)o1.
What is the InChIKey of 5-(5-methyl-1,2-oxazol-4-yl)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is DMAZUYOWKQWAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3O2S/c1-3-4(2-7-11-3)5-8-9-6(12)10-5/h2H,1H3,(H,9,12).
What are the key properties of 5-(5-methyl-1,2-oxazol-4-yl)-3H-1,3,4-oxadiazole-2-thione?
5-(5-methyl-1,2-oxazol-4-yl)-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 183.19 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methyl-1,2-oxazol-4-yl)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 43148570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).