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

C11H18N2OS — CID 66146158

IUPAC3-(2,3-dimethylcyclopentyl)-4-(hydroxymethyl)-1H-imidazole-2-thione
SMILESCC1CCC(n2c(CO)c[nH]c2=S)C1C
InChIInChI=1S/C11H18N2OS/c1-7-3-4-10(8(7)2)13-9(6-14)5-12-11(13)15/h5,7-8,10,14H,3-4,6H2,1-2H3,(H,12,15)
InChIKeyBXVGPPGDVFNFJL-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.65
Rot. Bonds2

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

3-(2,3-dimethylcyclopentyl)-4-(hydroxymethyl)-1H-imidazole-2-thione (PubChem CID 66146158) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is 3-(2,3-dimethylcyclopentyl)-4-(hydroxymethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(2,3-dimethylcyclopentyl)-4-(hydroxymethyl)-1H-imidazole-2-thione
PubChem CID66146158
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name3-(2,3-dimethylcyclopentyl)-4-(hydroxymethyl)-1H-imidazole-2-thione
SMILESCC1CCC(n2c(CO)c[nH]c2=S)C1C
InChIInChI=1S/C11H18N2OS/c1-7-3-4-10(8(7)2)13-9(6-14)5-12-11(13)15/h5,7-8,10,14H,3-4,6H2,1-2H3,(H,12,15)
InChIKeyBXVGPPGDVFNFJL-UHFFFAOYSA-N
XLogP2.65
TPSA40.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylcyclopentyl)-4-(hydroxymethyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(2,3-dimethylcyclopentyl)-4-(hydroxymethyl)-1H-imidazole-2-thione (CID 66146158) is 3-(2,3-dimethylcyclopentyl)-4-(hydroxymethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(2,3-dimethylcyclopentyl)-4-(hydroxymethyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(2,3-dimethylcyclopentyl)-4-(hydroxymethyl)-1H-imidazole-2-thione is CC1CCC(n2c(CO)c[nH]c2=S)C1C.
What is the InChIKey of 3-(2,3-dimethylcyclopentyl)-4-(hydroxymethyl)-1H-imidazole-2-thione?
The InChIKey is BXVGPPGDVFNFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-7-3-4-10(8(7)2)13-9(6-14)5-12-11(13)15/h5,7-8,10,14H,3-4,6H2,1-2H3,(H,12,15).
What are the key properties of 3-(2,3-dimethylcyclopentyl)-4-(hydroxymethyl)-1H-imidazole-2-thione?
3-(2,3-dimethylcyclopentyl)-4-(hydroxymethyl)-1H-imidazole-2-thione has a molecular weight of 226.34 g/mol, XLogP of 2.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylcyclopentyl)-4-(hydroxymethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 66146158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).