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

C10H14N4OS — CID 106407595

IUPAC4-tert-butyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione
SMILESCC(C)(C)c1c[nH]c(=S)n1Cc1ncon1
InChIInChI=1S/C10H14N4OS/c1-10(2,3)7-4-11-9(16)14(7)5-8-12-6-15-13-8/h4,6H,5H2,1-3H3,(H,11,16)
InChIKeyWEPHQTKPRMNJCY-UHFFFAOYSA-N
MW238.32 g/mol
LogP2.27
Rot. Bonds2

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

4-tert-butyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione (PubChem CID 106407595) has the molecular formula C10H14N4OS and a molecular weight of 238.32 g/mol. Its IUPAC name is 4-tert-butyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-tert-butyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione
PubChem CID106407595
Molecular FormulaC10H14N4OS
Molecular Weight238.32 g/mol
Exact Mass238.09
IUPAC Name4-tert-butyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione
SMILESCC(C)(C)c1c[nH]c(=S)n1Cc1ncon1
InChIInChI=1S/C10H14N4OS/c1-10(2,3)7-4-11-9(16)14(7)5-8-12-6-15-13-8/h4,6H,5H2,1-3H3,(H,11,16)
InChIKeyWEPHQTKPRMNJCY-UHFFFAOYSA-N
XLogP2.27
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.32
LogP ≤ 52.27
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 4-tert-butyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione?
The IUPAC name of 4-tert-butyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione (CID 106407595) is 4-tert-butyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-tert-butyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-tert-butyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione is CC(C)(C)c1c[nH]c(=S)n1Cc1ncon1.
What is the InChIKey of 4-tert-butyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione?
The InChIKey is WEPHQTKPRMNJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4OS/c1-10(2,3)7-4-11-9(16)14(7)5-8-12-6-15-13-8/h4,6H,5H2,1-3H3,(H,11,16).
What are the key properties of 4-tert-butyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione?
4-tert-butyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione has a molecular weight of 238.32 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 106407595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).