4-(hydroxymethyl)-3-(oxan-4-ylmethyl)-1H-imidazole-2-thione

C10H16N2O2S — CID 66147409

IUPAC4-(hydroxymethyl)-3-(oxan-4-ylmethyl)-1H-imidazole-2-thione
SMILESOCc1c[nH]c(=S)n1CC1CCOCC1
InChIInChI=1S/C10H16N2O2S/c13-7-9-5-11-10(15)12(9)6-8-1-3-14-4-2-8/h5,8,13H,1-4,6-7H2,(H,11,15)
InChIKeyGFUGYOQBGUMBHW-UHFFFAOYSA-N
MW228.32 g/mol
LogP1.46
Rot. Bonds3

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

4-(hydroxymethyl)-3-(oxan-4-ylmethyl)-1H-imidazole-2-thione (PubChem CID 66147409) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 4-(hydroxymethyl)-3-(oxan-4-ylmethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-(hydroxymethyl)-3-(oxan-4-ylmethyl)-1H-imidazole-2-thione
PubChem CID66147409
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Name4-(hydroxymethyl)-3-(oxan-4-ylmethyl)-1H-imidazole-2-thione
SMILESOCc1c[nH]c(=S)n1CC1CCOCC1
InChIInChI=1S/C10H16N2O2S/c13-7-9-5-11-10(15)12(9)6-8-1-3-14-4-2-8/h5,8,13H,1-4,6-7H2,(H,11,15)
InChIKeyGFUGYOQBGUMBHW-UHFFFAOYSA-N
XLogP1.46
TPSA50.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-(hydroxymethyl)-3-(oxan-4-ylmethyl)-1H-imidazole-2-thione?
The IUPAC name of 4-(hydroxymethyl)-3-(oxan-4-ylmethyl)-1H-imidazole-2-thione (CID 66147409) is 4-(hydroxymethyl)-3-(oxan-4-ylmethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-(hydroxymethyl)-3-(oxan-4-ylmethyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-(hydroxymethyl)-3-(oxan-4-ylmethyl)-1H-imidazole-2-thione is OCc1c[nH]c(=S)n1CC1CCOCC1.
What is the InChIKey of 4-(hydroxymethyl)-3-(oxan-4-ylmethyl)-1H-imidazole-2-thione?
The InChIKey is GFUGYOQBGUMBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S/c13-7-9-5-11-10(15)12(9)6-8-1-3-14-4-2-8/h5,8,13H,1-4,6-7H2,(H,11,15).
What are the key properties of 4-(hydroxymethyl)-3-(oxan-4-ylmethyl)-1H-imidazole-2-thione?
4-(hydroxymethyl)-3-(oxan-4-ylmethyl)-1H-imidazole-2-thione has a molecular weight of 228.32 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-3-(oxan-4-ylmethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 66147409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).