4-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-imidazole-2-thione

C9H12N4OS — CID 106407582

IUPAC4-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1Cc1noc(C)n1
InChIInChI=1S/C9H12N4OS/c1-3-7-4-10-9(15)13(7)5-8-11-6(2)14-12-8/h4H,3,5H2,1-2H3,(H,10,15)
InChIKeySMKZKCZVNCEFDW-UHFFFAOYSA-N
MW224.29 g/mol
LogP1.85
Rot. Bonds3

About 4-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-imidazole-2-thione

4-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-imidazole-2-thione (PubChem CID 106407582) has the molecular formula C9H12N4OS and a molecular weight of 224.29 g/mol. Its IUPAC name is 4-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-imidazole-2-thione
PubChem CID106407582
Molecular FormulaC9H12N4OS
Molecular Weight224.29 g/mol
Exact Mass224.07
IUPAC Name4-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1Cc1noc(C)n1
InChIInChI=1S/C9H12N4OS/c1-3-7-4-10-9(15)13(7)5-8-11-6(2)14-12-8/h4H,3,5H2,1-2H3,(H,10,15)
InChIKeySMKZKCZVNCEFDW-UHFFFAOYSA-N
XLogP1.85
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 51.85
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-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-imidazole-2-thione?
The IUPAC name of 4-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-imidazole-2-thione (CID 106407582) is 4-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-imidazole-2-thione.
What is the SMILES notation for 4-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-imidazole-2-thione?
The canonical SMILES for 4-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-imidazole-2-thione is CCc1c[nH]c(=S)n1Cc1noc(C)n1.
What is the InChIKey of 4-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-imidazole-2-thione?
The InChIKey is SMKZKCZVNCEFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4OS/c1-3-7-4-10-9(15)13(7)5-8-11-6(2)14-12-8/h4H,3,5H2,1-2H3,(H,10,15).
What are the key properties of 4-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-imidazole-2-thione?
4-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-imidazole-2-thione has a molecular weight of 224.29 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-imidazole-2-thione is sourced from PubChem (CID 106407582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).