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

C9H14N2O2S — CID 66147201

IUPAC4-(hydroxymethyl)-3-(oxan-3-yl)-1H-imidazole-2-thione
SMILESOCc1c[nH]c(=S)n1C1CCCOC1
InChIInChI=1S/C9H14N2O2S/c12-5-8-4-10-9(14)11(8)7-2-1-3-13-6-7/h4,7,12H,1-3,5-6H2,(H,10,14)
InChIKeyVZQGRJRIHYITSZ-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.39
Rot. Bonds2

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

4-(hydroxymethyl)-3-(oxan-3-yl)-1H-imidazole-2-thione (PubChem CID 66147201) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 4-(hydroxymethyl)-3-(oxan-3-yl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-(hydroxymethyl)-3-(oxan-3-yl)-1H-imidazole-2-thione
PubChem CID66147201
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name4-(hydroxymethyl)-3-(oxan-3-yl)-1H-imidazole-2-thione
SMILESOCc1c[nH]c(=S)n1C1CCCOC1
InChIInChI=1S/C9H14N2O2S/c12-5-8-4-10-9(14)11(8)7-2-1-3-13-6-7/h4,7,12H,1-3,5-6H2,(H,10,14)
InChIKeyVZQGRJRIHYITSZ-UHFFFAOYSA-N
XLogP1.39
TPSA50.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(hydroxymethyl)-3-(oxan-3-yl)-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

(S)-(2-Mercapto-1-(oxetan-2-ylmethyl)-1H-imidazol-5-YL)methanol
CID 165431164
4-(hydroxymethyl)-3-(oxetan-2-ylmethyl)-1H-imidazole-2-thione
CID 169734659
4-(hydroxymethyl)-3-(oxolan-2-ylmethyl)-1H-imidazole-2-thione
CID 65809015
4-(hydroxymethyl)-3-(4-methoxybutyl)-1H-imidazole-2-thione
CID 66145725
3-(1-ethoxypropan-2-yl)-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 66145936
3-(2-butoxyethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 66146568
4-(hydroxymethyl)-3-(1-morpholin-4-ylpropan-2-yl)-1H-imidazole-2-thione
CID 66146773
4-(hydroxymethyl)-3-(3-morpholin-4-ylpropyl)-1H-imidazole-2-thione
CID 66146974
4-(hydroxymethyl)-3-(oxan-4-ylmethyl)-1H-imidazole-2-thione
CID 66147409
3-(2-ethoxyethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 66147810
4-(hydroxymethyl)-3-(oxan-4-yl)-1H-imidazole-2-thione
CID 66147811
4-(hydroxymethyl)-3-(oxan-2-ylmethyl)-1H-imidazole-2-thione
CID 66148440

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-3-(oxan-3-yl)-1H-imidazole-2-thione?
The IUPAC name of 4-(hydroxymethyl)-3-(oxan-3-yl)-1H-imidazole-2-thione (CID 66147201) is 4-(hydroxymethyl)-3-(oxan-3-yl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-(hydroxymethyl)-3-(oxan-3-yl)-1H-imidazole-2-thione?
The canonical SMILES for 4-(hydroxymethyl)-3-(oxan-3-yl)-1H-imidazole-2-thione is OCc1c[nH]c(=S)n1C1CCCOC1.
What is the InChIKey of 4-(hydroxymethyl)-3-(oxan-3-yl)-1H-imidazole-2-thione?
The InChIKey is VZQGRJRIHYITSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c12-5-8-4-10-9(14)11(8)7-2-1-3-13-6-7/h4,7,12H,1-3,5-6H2,(H,10,14).
What are the key properties of 4-(hydroxymethyl)-3-(oxan-3-yl)-1H-imidazole-2-thione?
4-(hydroxymethyl)-3-(oxan-3-yl)-1H-imidazole-2-thione has a molecular weight of 214.29 g/mol, XLogP of 1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-3-(oxan-3-yl)-1H-imidazole-2-thione is sourced from PubChem (CID 66147201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).