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

C12H20N2OS — CID 66146157

IUPAC3-(3-ethylcyclohexyl)-4-(hydroxymethyl)-1H-imidazole-2-thione
SMILESCCC1CCCC(n2c(CO)c[nH]c2=S)C1
InChIInChI=1S/C12H20N2OS/c1-2-9-4-3-5-10(6-9)14-11(8-15)7-13-12(14)16/h7,9-10,15H,2-6,8H2,1H3,(H,13,16)
InChIKeyLTOCISFOEVQJPP-UHFFFAOYSA-N
MW240.37 g/mol
LogP3.18
Rot. Bonds3

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

3-(3-ethylcyclohexyl)-4-(hydroxymethyl)-1H-imidazole-2-thione (PubChem CID 66146157) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is 3-(3-ethylcyclohexyl)-4-(hydroxymethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(3-ethylcyclohexyl)-4-(hydroxymethyl)-1H-imidazole-2-thione
PubChem CID66146157
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC Name3-(3-ethylcyclohexyl)-4-(hydroxymethyl)-1H-imidazole-2-thione
SMILESCCC1CCCC(n2c(CO)c[nH]c2=S)C1
InChIInChI=1S/C12H20N2OS/c1-2-9-4-3-5-10(6-9)14-11(8-15)7-13-12(14)16/h7,9-10,15H,2-6,8H2,1H3,(H,13,16)
InChIKeyLTOCISFOEVQJPP-UHFFFAOYSA-N
XLogP3.18
TPSA40.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(hydroxymethyl)-3-(piperidin-4-ylmethyl)-1H-imidazole-2-thione
CID 17900429
4-(hydroxymethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-imidazole-2-thione
CID 18738686
3-cyclohexyl-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 28289706
3-(cyclohexylmethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 42656806
3-heptan-2-yl-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 66145719
3-(2-ethylcyclohexyl)-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 66145721
4-(hydroxymethyl)-3-[(1-methylpiperidin-3-yl)methyl]-1H-imidazole-2-thione
CID 66145722
3-(4-ethylcyclohexyl)-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 66145930
4-(hydroxymethyl)-3-(2-methylpentan-3-yl)-1H-imidazole-2-thione
CID 66145932
4-(hydroxymethyl)-3-(6-methylheptan-2-yl)-1H-imidazole-2-thione
CID 66146144
3-(3,5-dimethylcyclohexyl)-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 66146155
3-(3,4-dimethylcyclohexyl)-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 66146156

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylcyclohexyl)-4-(hydroxymethyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(3-ethylcyclohexyl)-4-(hydroxymethyl)-1H-imidazole-2-thione (CID 66146157) is 3-(3-ethylcyclohexyl)-4-(hydroxymethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(3-ethylcyclohexyl)-4-(hydroxymethyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(3-ethylcyclohexyl)-4-(hydroxymethyl)-1H-imidazole-2-thione is CCC1CCCC(n2c(CO)c[nH]c2=S)C1.
What is the InChIKey of 3-(3-ethylcyclohexyl)-4-(hydroxymethyl)-1H-imidazole-2-thione?
The InChIKey is LTOCISFOEVQJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS/c1-2-9-4-3-5-10(6-9)14-11(8-15)7-13-12(14)16/h7,9-10,15H,2-6,8H2,1H3,(H,13,16).
What are the key properties of 3-(3-ethylcyclohexyl)-4-(hydroxymethyl)-1H-imidazole-2-thione?
3-(3-ethylcyclohexyl)-4-(hydroxymethyl)-1H-imidazole-2-thione has a molecular weight of 240.37 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylcyclohexyl)-4-(hydroxymethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 66146157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).