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

C13H22N2OS — CID 66146358

IUPAC3-[(4-ethylcyclohexyl)methyl]-4-(hydroxymethyl)-1H-imidazole-2-thione
SMILESCCC1CCC(Cn2c(CO)c[nH]c2=S)CC1
InChIInChI=1S/C13H22N2OS/c1-2-10-3-5-11(6-4-10)8-15-12(9-16)7-14-13(15)17/h7,10-11,16H,2-6,8-9H2,1H3,(H,14,17)
InChIKeyFFKJUDXQLYPWKX-UHFFFAOYSA-N
MW254.40 g/mol
LogP3.25
Rot. Bonds4

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

3-[(4-ethylcyclohexyl)methyl]-4-(hydroxymethyl)-1H-imidazole-2-thione (PubChem CID 66146358) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 3-[(4-ethylcyclohexyl)methyl]-4-(hydroxymethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[(4-ethylcyclohexyl)methyl]-4-(hydroxymethyl)-1H-imidazole-2-thione
PubChem CID66146358
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name3-[(4-ethylcyclohexyl)methyl]-4-(hydroxymethyl)-1H-imidazole-2-thione
SMILESCCC1CCC(Cn2c(CO)c[nH]c2=S)CC1
InChIInChI=1S/C13H22N2OS/c1-2-10-3-5-11(6-4-10)8-15-12(9-16)7-14-13(15)17/h7,10-11,16H,2-6,8-9H2,1H3,(H,14,17)
InChIKeyFFKJUDXQLYPWKX-UHFFFAOYSA-N
XLogP3.25
TPSA40.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(4-ethylcyclohexyl)methyl]-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-(cyclohexylmethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 42656806
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-(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
3-(3-ethylcyclohexyl)-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 66146157
3-(2,3-dimethylcyclohexyl)-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 66146351
4-(hydroxymethyl)-3-(2-methylcyclohexyl)-1H-imidazole-2-thione
CID 66146353

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylcyclohexyl)methyl]-4-(hydroxymethyl)-1H-imidazole-2-thione?
The IUPAC name of 3-[(4-ethylcyclohexyl)methyl]-4-(hydroxymethyl)-1H-imidazole-2-thione (CID 66146358) is 3-[(4-ethylcyclohexyl)methyl]-4-(hydroxymethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-[(4-ethylcyclohexyl)methyl]-4-(hydroxymethyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-[(4-ethylcyclohexyl)methyl]-4-(hydroxymethyl)-1H-imidazole-2-thione is CCC1CCC(Cn2c(CO)c[nH]c2=S)CC1.
What is the InChIKey of 3-[(4-ethylcyclohexyl)methyl]-4-(hydroxymethyl)-1H-imidazole-2-thione?
The InChIKey is FFKJUDXQLYPWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-2-10-3-5-11(6-4-10)8-15-12(9-16)7-14-13(15)17/h7,10-11,16H,2-6,8-9H2,1H3,(H,14,17).
What are the key properties of 3-[(4-ethylcyclohexyl)methyl]-4-(hydroxymethyl)-1H-imidazole-2-thione?
3-[(4-ethylcyclohexyl)methyl]-4-(hydroxymethyl)-1H-imidazole-2-thione has a molecular weight of 254.40 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylcyclohexyl)methyl]-4-(hydroxymethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 66146358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).