3-(2,3-dimethylcyclohexyl)-4-(hydroxymethyl)-1H-imidazole-2-thione

C12H20N2OS — CID 66146351

IUPAC3-(2,3-dimethylcyclohexyl)-4-(hydroxymethyl)-1H-imidazole-2-thione
SMILESCC1CCCC(n2c(CO)c[nH]c2=S)C1C
InChIInChI=1S/C12H20N2OS/c1-8-4-3-5-11(9(8)2)14-10(7-15)6-13-12(14)16/h6,8-9,11,15H,3-5,7H2,1-2H3,(H,13,16)
InChIKeyXIYQXOGGMRTUFQ-UHFFFAOYSA-N
MW240.37 g/mol
LogP3.04
Rot. Bonds2

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

3-(2,3-dimethylcyclohexyl)-4-(hydroxymethyl)-1H-imidazole-2-thione (PubChem CID 66146351) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is 3-(2,3-dimethylcyclohexyl)-4-(hydroxymethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(2,3-dimethylcyclohexyl)-4-(hydroxymethyl)-1H-imidazole-2-thione
PubChem CID66146351
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC Name3-(2,3-dimethylcyclohexyl)-4-(hydroxymethyl)-1H-imidazole-2-thione
SMILESCC1CCCC(n2c(CO)c[nH]c2=S)C1C
InChIInChI=1S/C12H20N2OS/c1-8-4-3-5-11(9(8)2)14-10(7-15)6-13-12(14)16/h6,8-9,11,15H,3-5,7H2,1-2H3,(H,13,16)
InChIKeyXIYQXOGGMRTUFQ-UHFFFAOYSA-N
XLogP3.04
TPSA40.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 53.04
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

3-(cyclohexylmethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 42656806
3-(2-ethylcyclohexyl)-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 66145721
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-dimethylcyclopentyl)-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 66146158
4-(hydroxymethyl)-3-(2-methylcyclohexyl)-1H-imidazole-2-thione
CID 66146353
4-(hydroxymethyl)-3-octan-2-yl-1H-imidazole-2-thione
CID 66146357
3-[(4-ethylcyclohexyl)methyl]-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 66146358
4-(hydroxymethyl)-3-(4-methylpentyl)-1H-imidazole-2-thione
CID 66146365

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylcyclohexyl)-4-(hydroxymethyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(2,3-dimethylcyclohexyl)-4-(hydroxymethyl)-1H-imidazole-2-thione (CID 66146351) is 3-(2,3-dimethylcyclohexyl)-4-(hydroxymethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(2,3-dimethylcyclohexyl)-4-(hydroxymethyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(2,3-dimethylcyclohexyl)-4-(hydroxymethyl)-1H-imidazole-2-thione is CC1CCCC(n2c(CO)c[nH]c2=S)C1C.
What is the InChIKey of 3-(2,3-dimethylcyclohexyl)-4-(hydroxymethyl)-1H-imidazole-2-thione?
The InChIKey is XIYQXOGGMRTUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS/c1-8-4-3-5-11(9(8)2)14-10(7-15)6-13-12(14)16/h6,8-9,11,15H,3-5,7H2,1-2H3,(H,13,16).
What are the key properties of 3-(2,3-dimethylcyclohexyl)-4-(hydroxymethyl)-1H-imidazole-2-thione?
3-(2,3-dimethylcyclohexyl)-4-(hydroxymethyl)-1H-imidazole-2-thione has a molecular weight of 240.37 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylcyclohexyl)-4-(hydroxymethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 66146351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).