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

C9H12N4OS — CID 106420700

IUPAC5-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazole-2-thione
SMILESCc1cn(CCc2noc(C)n2)c(=S)[nH]1
InChIInChI=1S/C9H12N4OS/c1-6-5-13(9(15)10-6)4-3-8-11-7(2)14-12-8/h5H,3-4H2,1-2H3,(H,10,15)
InChIKeyKOZUTGIVDKDLRQ-UHFFFAOYSA-N
MW224.29 g/mol
LogP1.79
Rot. Bonds3

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

5-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazole-2-thione (PubChem CID 106420700) has the molecular formula C9H12N4OS and a molecular weight of 224.29 g/mol. Its IUPAC name is 5-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name5-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazole-2-thione
PubChem CID106420700
Molecular FormulaC9H12N4OS
Molecular Weight224.29 g/mol
Exact Mass224.07
IUPAC Name5-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazole-2-thione
SMILESCc1cn(CCc2noc(C)n2)c(=S)[nH]1
InChIInChI=1S/C9H12N4OS/c1-6-5-13(9(15)10-6)4-3-8-11-7(2)14-12-8/h5H,3-4H2,1-2H3,(H,10,15)
InChIKeyKOZUTGIVDKDLRQ-UHFFFAOYSA-N
XLogP1.79
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 ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 106420110
5-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419382
5-chloro-6-fluoro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419409
6-chloro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 106419422
5-fluoro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419428
4-chloro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419426
4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 106419304
3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 106419408
3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-benzimidazole-2-thione
CID 106405394
3-amino-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]pyrrolidin-2-one
CID 106418197
3-methyl-2-[3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]imidazol-4-yl]butan-1-amine
CID 106422452
6-hydroxy-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-5-propan-2-ylpyrimidine-2,4-dione
CID 106422345

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazole-2-thione?
The IUPAC name of 5-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazole-2-thione (CID 106420700) is 5-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazole-2-thione.
What is the SMILES notation for 5-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazole-2-thione?
The canonical SMILES for 5-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazole-2-thione is Cc1cn(CCc2noc(C)n2)c(=S)[nH]1.
What is the InChIKey of 5-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazole-2-thione?
The InChIKey is KOZUTGIVDKDLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4OS/c1-6-5-13(9(15)10-6)4-3-8-11-7(2)14-12-8/h5H,3-4H2,1-2H3,(H,10,15).
What are the key properties of 5-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazole-2-thione?
5-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazole-2-thione has a molecular weight of 224.29 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazole-2-thione is sourced from PubChem (CID 106420700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).