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

C8H10N4OS — CID 106407593

IUPAC4-ethyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1Cc1ncon1
InChIInChI=1S/C8H10N4OS/c1-2-6-3-9-8(14)12(6)4-7-10-5-13-11-7/h3,5H,2,4H2,1H3,(H,9,14)
InChIKeyITDPUTQBDHBGAD-UHFFFAOYSA-N
MW210.26 g/mol
LogP1.54
Rot. Bonds3

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

4-ethyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione (PubChem CID 106407593) has the molecular formula C8H10N4OS and a molecular weight of 210.26 g/mol. Its IUPAC name is 4-ethyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-ethyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione
PubChem CID106407593
Molecular FormulaC8H10N4OS
Molecular Weight210.26 g/mol
Exact Mass210.06
IUPAC Name4-ethyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1Cc1ncon1
InChIInChI=1S/C8H10N4OS/c1-2-6-3-9-8(14)12(6)4-7-10-5-13-11-7/h3,5H,2,4H2,1H3,(H,9,14)
InChIKeyITDPUTQBDHBGAD-UHFFFAOYSA-N
XLogP1.54
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 51.54
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-ethyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione?
The IUPAC name of 4-ethyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione (CID 106407593) is 4-ethyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-ethyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-ethyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione is CCc1c[nH]c(=S)n1Cc1ncon1.
What is the InChIKey of 4-ethyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione?
The InChIKey is ITDPUTQBDHBGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4OS/c1-2-6-3-9-8(14)12(6)4-7-10-5-13-11-7/h3,5H,2,4H2,1H3,(H,9,14).
What are the key properties of 4-ethyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione?
4-ethyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione has a molecular weight of 210.26 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 106407593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).