3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione

C6H6N4OS — CID 106405202

IUPAC3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione
SMILESS=c1[nH]ccn1Cc1ncon1
InChIInChI=1S/C6H6N4OS/c12-6-7-1-2-10(6)3-5-8-4-11-9-5/h1-2,4H,3H2,(H,7,12)
InChIKeyLCZIIVUJLPNPMA-UHFFFAOYSA-N
MW182.21 g/mol
LogP0.98
Rot. Bonds2

About 3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione

3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione (PubChem CID 106405202) has the molecular formula C6H6N4OS and a molecular weight of 182.21 g/mol. Its IUPAC name is 3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione
PubChem CID106405202
Molecular FormulaC6H6N4OS
Molecular Weight182.21 g/mol
Exact Mass182.03
IUPAC Name3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione
SMILESS=c1[nH]ccn1Cc1ncon1
InChIInChI=1S/C6H6N4OS/c12-6-7-1-2-10(6)3-5-8-4-11-9-5/h1-2,4H,3H2,(H,7,12)
InChIKeyLCZIIVUJLPNPMA-UHFFFAOYSA-N
XLogP0.98
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.21
LogP ≤ 50.98
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-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione (CID 106405202) is 3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione is S=c1[nH]ccn1Cc1ncon1.
What is the InChIKey of 3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione?
The InChIKey is LCZIIVUJLPNPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4OS/c12-6-7-1-2-10(6)3-5-8-4-11-9-5/h1-2,4H,3H2,(H,7,12).
What are the key properties of 3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione?
3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione has a molecular weight of 182.21 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 106405202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).