3-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazole-2-thione

C7H8N4OS — CID 106405205

IUPAC3-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazole-2-thione
SMILESS=c1[nH]ccn1CCc1ncon1
InChIInChI=1S/C7H8N4OS/c13-7-8-2-4-11(7)3-1-6-9-5-12-10-6/h2,4-5H,1,3H2,(H,8,13)
InChIKeyWFBZXEODNYKJGR-UHFFFAOYSA-N
MW196.24 g/mol
LogP1.17
Rot. Bonds3

About 3-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazole-2-thione

3-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazole-2-thione (PubChem CID 106405205) has the molecular formula C7H8N4OS and a molecular weight of 196.24 g/mol. Its IUPAC name is 3-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazole-2-thione
PubChem CID106405205
Molecular FormulaC7H8N4OS
Molecular Weight196.24 g/mol
Exact Mass196.04
IUPAC Name3-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazole-2-thione
SMILESS=c1[nH]ccn1CCc1ncon1
InChIInChI=1S/C7H8N4OS/c13-7-8-2-4-11(7)3-1-6-9-5-12-10-6/h2,4-5H,1,3H2,(H,8,13)
InChIKeyWFBZXEODNYKJGR-UHFFFAOYSA-N
XLogP1.17
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.24
LogP ≤ 51.17
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 3-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazole-2-thione?
The IUPAC name of 3-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazole-2-thione (CID 106405205) is 3-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazole-2-thione.
What is the SMILES notation for 3-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazole-2-thione?
The canonical SMILES for 3-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazole-2-thione is S=c1[nH]ccn1CCc1ncon1.
What is the InChIKey of 3-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazole-2-thione?
The InChIKey is WFBZXEODNYKJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4OS/c13-7-8-2-4-11(7)3-1-6-9-5-12-10-6/h2,4-5H,1,3H2,(H,8,13).
What are the key properties of 3-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazole-2-thione?
3-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazole-2-thione has a molecular weight of 196.24 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazole-2-thione is sourced from PubChem (CID 106405205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).