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

C12H20N2O2S — CID 66147818

IUPAC3-(2-cyclohexyloxyethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione
SMILESOCc1c[nH]c(=S)n1CCOC1CCCCC1
InChIInChI=1S/C12H20N2O2S/c15-9-10-8-13-12(17)14(10)6-7-16-11-4-2-1-3-5-11/h8,11,15H,1-7,9H2,(H,13,17)
InChIKeyITPBOARRLQHERF-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.39
Rot. Bonds5

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

3-(2-cyclohexyloxyethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione (PubChem CID 66147818) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 3-(2-cyclohexyloxyethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(2-cyclohexyloxyethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione
PubChem CID66147818
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name3-(2-cyclohexyloxyethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione
SMILESOCc1c[nH]c(=S)n1CCOC1CCCCC1
InChIInChI=1S/C12H20N2O2S/c15-9-10-8-13-12(17)14(10)6-7-16-11-4-2-1-3-5-11/h8,11,15H,1-7,9H2,(H,13,17)
InChIKeyITPBOARRLQHERF-UHFFFAOYSA-N
XLogP2.39
TPSA50.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-butoxyethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 66146568
3-(2-cyclopentyloxyethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 66147615
4-(hydroxymethyl)-3-(oxan-2-ylmethyl)-1H-imidazole-2-thione
CID 66148440
4-(hydroxymethyl)-3-[2-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione
CID 66148856
3-(2-cyclohexyloxyethyl)-4-methyl-1H-imidazole-2-thione
CID 81335807
3-(2-cyclohexyloxyethyl)-4-ethyl-1H-imidazole-2-thione
CID 81335808
3-(2-cyclohexyloxyethyl)-5-methyl-1H-imidazole-2-thione
CID 81335979
4-(hydroxymethyl)-3-(2-methyloxolan-3-yl)-1H-imidazole-2-thione
CID 82736699
4-(hydroxymethyl)-3-(2-propan-2-yloxyethyl)-1H-imidazole-2-thione
CID 104766850
4-(hydroxymethyl)-3-(2-methyloxan-4-yl)-1H-imidazole-2-thione
CID 105765662
3-[2-[2-(dimethylamino)ethoxy]ethyl]-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 105905502
4-(hydroxymethyl)-3-[2-(oxan-2-yl)ethyl]-1H-imidazole-2-thione
CID 106006043

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclohexyloxyethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(2-cyclohexyloxyethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione (CID 66147818) is 3-(2-cyclohexyloxyethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(2-cyclohexyloxyethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(2-cyclohexyloxyethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione is OCc1c[nH]c(=S)n1CCOC1CCCCC1.
What is the InChIKey of 3-(2-cyclohexyloxyethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione?
The InChIKey is ITPBOARRLQHERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c15-9-10-8-13-12(17)14(10)6-7-16-11-4-2-1-3-5-11/h8,11,15H,1-7,9H2,(H,13,17).
What are the key properties of 3-(2-cyclohexyloxyethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione?
3-(2-cyclohexyloxyethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione has a molecular weight of 256.37 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclohexyloxyethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 66147818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).