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

C13H22N2S — CID 81335326

IUPAC3-(1-cyclohexylethyl)-4-ethyl-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1C(C)C1CCCCC1
InChIInChI=1S/C13H22N2S/c1-3-12-9-14-13(16)15(12)10(2)11-7-5-4-6-8-11/h9-11H,3-8H2,1-2H3,(H,14,16)
InChIKeyWFLXQOYHZWKPDH-UHFFFAOYSA-N
MW238.40 g/mol
LogP4.25
Rot. Bonds3

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

3-(1-cyclohexylethyl)-4-ethyl-1H-imidazole-2-thione (PubChem CID 81335326) has the molecular formula C13H22N2S and a molecular weight of 238.40 g/mol. Its IUPAC name is 3-(1-cyclohexylethyl)-4-ethyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(1-cyclohexylethyl)-4-ethyl-1H-imidazole-2-thione
PubChem CID81335326
Molecular FormulaC13H22N2S
Molecular Weight238.40 g/mol
Exact Mass238.15
IUPAC Name3-(1-cyclohexylethyl)-4-ethyl-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1C(C)C1CCCCC1
InChIInChI=1S/C13H22N2S/c1-3-12-9-14-13(16)15(12)10(2)11-7-5-4-6-8-11/h9-11H,3-8H2,1-2H3,(H,14,16)
InChIKeyWFLXQOYHZWKPDH-UHFFFAOYSA-N
XLogP4.25
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(1-cyclohexylethyl)-4-ethyl-1H-imidazole-2-thione?
The IUPAC name of 3-(1-cyclohexylethyl)-4-ethyl-1H-imidazole-2-thione (CID 81335326) is 3-(1-cyclohexylethyl)-4-ethyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(1-cyclohexylethyl)-4-ethyl-1H-imidazole-2-thione?
The canonical SMILES for 3-(1-cyclohexylethyl)-4-ethyl-1H-imidazole-2-thione is CCc1c[nH]c(=S)n1C(C)C1CCCCC1.
What is the InChIKey of 3-(1-cyclohexylethyl)-4-ethyl-1H-imidazole-2-thione?
The InChIKey is WFLXQOYHZWKPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2S/c1-3-12-9-14-13(16)15(12)10(2)11-7-5-4-6-8-11/h9-11H,3-8H2,1-2H3,(H,14,16).
What are the key properties of 3-(1-cyclohexylethyl)-4-ethyl-1H-imidazole-2-thione?
3-(1-cyclohexylethyl)-4-ethyl-1H-imidazole-2-thione has a molecular weight of 238.40 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclohexylethyl)-4-ethyl-1H-imidazole-2-thione is sourced from PubChem (CID 81335326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).