3-(2-cyclohexyloxyethyl)-4-ethyl-1H-imidazole-2-thione

C13H22N2OS — CID 81335808

IUPAC3-(2-cyclohexyloxyethyl)-4-ethyl-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1CCOC1CCCCC1
InChIInChI=1S/C13H22N2OS/c1-2-11-10-14-13(17)15(11)8-9-16-12-6-4-3-5-7-12/h10,12H,2-9H2,1H3,(H,14,17)
InChIKeyLZFNUNGMOUBJLN-UHFFFAOYSA-N
MW254.40 g/mol
LogP3.46
Rot. Bonds5

About 3-(2-cyclohexyloxyethyl)-4-ethyl-1H-imidazole-2-thione

3-(2-cyclohexyloxyethyl)-4-ethyl-1H-imidazole-2-thione (PubChem CID 81335808) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 3-(2-cyclohexyloxyethyl)-4-ethyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(2-cyclohexyloxyethyl)-4-ethyl-1H-imidazole-2-thione
PubChem CID81335808
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name3-(2-cyclohexyloxyethyl)-4-ethyl-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1CCOC1CCCCC1
InChIInChI=1S/C13H22N2OS/c1-2-11-10-14-13(17)15(11)8-9-16-12-6-4-3-5-7-12/h10,12H,2-9H2,1H3,(H,14,17)
InChIKeyLZFNUNGMOUBJLN-UHFFFAOYSA-N
XLogP3.46
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-cyclohexyloxyethyl)-4-ethyl-1H-imidazole-2-thione?
The IUPAC name of 3-(2-cyclohexyloxyethyl)-4-ethyl-1H-imidazole-2-thione (CID 81335808) is 3-(2-cyclohexyloxyethyl)-4-ethyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(2-cyclohexyloxyethyl)-4-ethyl-1H-imidazole-2-thione?
The canonical SMILES for 3-(2-cyclohexyloxyethyl)-4-ethyl-1H-imidazole-2-thione is CCc1c[nH]c(=S)n1CCOC1CCCCC1.
What is the InChIKey of 3-(2-cyclohexyloxyethyl)-4-ethyl-1H-imidazole-2-thione?
The InChIKey is LZFNUNGMOUBJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-2-11-10-14-13(17)15(11)8-9-16-12-6-4-3-5-7-12/h10,12H,2-9H2,1H3,(H,14,17).
What are the key properties of 3-(2-cyclohexyloxyethyl)-4-ethyl-1H-imidazole-2-thione?
3-(2-cyclohexyloxyethyl)-4-ethyl-1H-imidazole-2-thione has a molecular weight of 254.40 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclohexyloxyethyl)-4-ethyl-1H-imidazole-2-thione is sourced from PubChem (CID 81335808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).