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

C11H18N2OS — CID 66147612

IUPAC4-(hydroxymethyl)-3-[(1-methylcyclopentyl)methyl]-1H-imidazole-2-thione
SMILESCC1(Cn2c(CO)c[nH]c2=S)CCCC1
InChIInChI=1S/C11H18N2OS/c1-11(4-2-3-5-11)8-13-9(7-14)6-12-10(13)15/h6,14H,2-5,7-8H2,1H3,(H,12,15)
InChIKeyXJQFPMBSSWANCY-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.62
Rot. Bonds3

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

4-(hydroxymethyl)-3-[(1-methylcyclopentyl)methyl]-1H-imidazole-2-thione (PubChem CID 66147612) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is 4-(hydroxymethyl)-3-[(1-methylcyclopentyl)methyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-(hydroxymethyl)-3-[(1-methylcyclopentyl)methyl]-1H-imidazole-2-thione
PubChem CID66147612
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name4-(hydroxymethyl)-3-[(1-methylcyclopentyl)methyl]-1H-imidazole-2-thione
SMILESCC1(Cn2c(CO)c[nH]c2=S)CCCC1
InChIInChI=1S/C11H18N2OS/c1-11(4-2-3-5-11)8-13-9(7-14)6-12-10(13)15/h6,14H,2-5,7-8H2,1H3,(H,12,15)
InChIKeyXJQFPMBSSWANCY-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'}

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Related Compounds

3-cyclopentyl-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 40505222
4-(hydroxymethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-imidazole-2-thione
CID 18738686
4-(hydroxymethyl)-3-(3-methylbutyl)-1H-imidazole-2-thione
CID 28289742
4-(hydroxymethyl)-3-pentyl-1H-imidazole-2-thione
CID 28289743
3-(cyclohexylmethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 42656806
3-[5-(diethylamino)pentan-2-yl]-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 66145716
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

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-3-[(1-methylcyclopentyl)methyl]-1H-imidazole-2-thione?
The IUPAC name of 4-(hydroxymethyl)-3-[(1-methylcyclopentyl)methyl]-1H-imidazole-2-thione (CID 66147612) is 4-(hydroxymethyl)-3-[(1-methylcyclopentyl)methyl]-1H-imidazole-2-thione.
What is the SMILES notation for 4-(hydroxymethyl)-3-[(1-methylcyclopentyl)methyl]-1H-imidazole-2-thione?
The canonical SMILES for 4-(hydroxymethyl)-3-[(1-methylcyclopentyl)methyl]-1H-imidazole-2-thione is CC1(Cn2c(CO)c[nH]c2=S)CCCC1.
What is the InChIKey of 4-(hydroxymethyl)-3-[(1-methylcyclopentyl)methyl]-1H-imidazole-2-thione?
The InChIKey is XJQFPMBSSWANCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-11(4-2-3-5-11)8-13-9(7-14)6-12-10(13)15/h6,14H,2-5,7-8H2,1H3,(H,12,15).
What are the key properties of 4-(hydroxymethyl)-3-[(1-methylcyclopentyl)methyl]-1H-imidazole-2-thione?
4-(hydroxymethyl)-3-[(1-methylcyclopentyl)methyl]-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 4-(hydroxymethyl)-3-[(1-methylcyclopentyl)methyl]-1H-imidazole-2-thione is sourced from PubChem (CID 66147612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).