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

C11H18N2OS — CID 42656806

IUPAC3-(cyclohexylmethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione
SMILESOCc1c[nH]c(=S)n1CC1CCCCC1
InChIInChI=1S/C11H18N2OS/c14-8-10-6-12-11(15)13(10)7-9-4-2-1-3-5-9/h6,9,14H,1-5,7-8H2,(H,12,15)
InChIKeyGLEIJMSQZJNZAG-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.62
Rot. Bonds3

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

3-(cyclohexylmethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione (PubChem CID 42656806) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is 3-(cyclohexylmethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(cyclohexylmethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione
PubChem CID42656806
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name3-(cyclohexylmethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione
SMILESOCc1c[nH]c(=S)n1CC1CCCCC1
InChIInChI=1S/C11H18N2OS/c14-8-10-6-12-11(15)13(10)7-9-4-2-1-3-5-9/h6,9,14H,1-5,7-8H2,(H,12,15)
InChIKeyGLEIJMSQZJNZAG-UHFFFAOYSA-N
XLogP2.62
TPSA40.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(cyclohexylmethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-cycloheptyl-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 28289741
4-(hydroxymethyl)-3-(3-methylbutyl)-1H-imidazole-2-thione
CID 28289742
4-(hydroxymethyl)-3-pentyl-1H-imidazole-2-thione
CID 28289743
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-(2,3-dimethylbutyl)-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 66145731
3-(4-ethylcyclohexyl)-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 66145930
4-(hydroxymethyl)-3-(2-methylpentan-3-yl)-1H-imidazole-2-thione
CID 66145932

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylmethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(cyclohexylmethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione (CID 42656806) is 3-(cyclohexylmethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(cyclohexylmethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(cyclohexylmethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione is OCc1c[nH]c(=S)n1CC1CCCCC1.
What is the InChIKey of 3-(cyclohexylmethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione?
The InChIKey is GLEIJMSQZJNZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c14-8-10-6-12-11(15)13(10)7-9-4-2-1-3-5-9/h6,9,14H,1-5,7-8H2,(H,12,15).
What are the key properties of 3-(cyclohexylmethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione?
3-(cyclohexylmethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione has a molecular weight of 226.34 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylmethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 42656806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).