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

C5H4N4O2S — CID 19811943

IUPAC5-(5-methyl-1,3,4-oxadiazol-2-yl)-3H-1,3,4-oxadiazole-2-thione
SMILESCc1nnc(-c2n[nH]c(=S)o2)o1
InChIInChI=1S/C5H4N4O2S/c1-2-6-7-3(10-2)4-8-9-5(12)11-4/h1H3,(H,9,12)
InChIKeyKKGHEJFAIRUBRD-UHFFFAOYSA-N
MW184.18 g/mol
LogP1.09
Rot. Bonds1

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

5-(5-methyl-1,3,4-oxadiazol-2-yl)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 19811943) has the molecular formula C5H4N4O2S and a molecular weight of 184.18 g/mol. Its IUPAC name is 5-(5-methyl-1,3,4-oxadiazol-2-yl)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(5-methyl-1,3,4-oxadiazol-2-yl)-3H-1,3,4-oxadiazole-2-thione
PubChem CID19811943
Molecular FormulaC5H4N4O2S
Molecular Weight184.18 g/mol
Exact Mass184.01
IUPAC Name5-(5-methyl-1,3,4-oxadiazol-2-yl)-3H-1,3,4-oxadiazole-2-thione
SMILESCc1nnc(-c2n[nH]c(=S)o2)o1
InChIInChI=1S/C5H4N4O2S/c1-2-6-7-3(10-2)4-8-9-5(12)11-4/h1H3,(H,9,12)
InChIKeyKKGHEJFAIRUBRD-UHFFFAOYSA-N
XLogP1.09
TPSA80.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.18
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-1,3,4-oxadiazol-2-yl)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(5-methyl-1,3,4-oxadiazol-2-yl)-3H-1,3,4-oxadiazole-2-thione (CID 19811943) is 5-(5-methyl-1,3,4-oxadiazol-2-yl)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(5-methyl-1,3,4-oxadiazol-2-yl)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(5-methyl-1,3,4-oxadiazol-2-yl)-3H-1,3,4-oxadiazole-2-thione is Cc1nnc(-c2n[nH]c(=S)o2)o1.
What is the InChIKey of 5-(5-methyl-1,3,4-oxadiazol-2-yl)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is KKGHEJFAIRUBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N4O2S/c1-2-6-7-3(10-2)4-8-9-5(12)11-4/h1H3,(H,9,12).
What are the key properties of 5-(5-methyl-1,3,4-oxadiazol-2-yl)-3H-1,3,4-oxadiazole-2-thione?
5-(5-methyl-1,3,4-oxadiazol-2-yl)-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 184.18 g/mol, XLogP of 1.09, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methyl-1,3,4-oxadiazol-2-yl)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 19811943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).