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

C9H14N2O2S — CID 66147811

IUPAC4-(hydroxymethyl)-3-(oxan-4-yl)-1H-imidazole-2-thione
SMILESOCc1c[nH]c(=S)n1C1CCOCC1
InChIInChI=1S/C9H14N2O2S/c12-6-8-5-10-9(14)11(8)7-1-3-13-4-2-7/h5,7,12H,1-4,6H2,(H,10,14)
InChIKeySVADTWQYNUMXNK-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.39
Rot. Bonds2

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

4-(hydroxymethyl)-3-(oxan-4-yl)-1H-imidazole-2-thione (PubChem CID 66147811) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 4-(hydroxymethyl)-3-(oxan-4-yl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-(hydroxymethyl)-3-(oxan-4-yl)-1H-imidazole-2-thione
PubChem CID66147811
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name4-(hydroxymethyl)-3-(oxan-4-yl)-1H-imidazole-2-thione
SMILESOCc1c[nH]c(=S)n1C1CCOCC1
InChIInChI=1S/C9H14N2O2S/c12-6-8-5-10-9(14)11(8)7-1-3-13-4-2-7/h5,7,12H,1-4,6H2,(H,10,14)
InChIKeySVADTWQYNUMXNK-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-3-(oxan-4-yl)-1H-imidazole-2-thione?
The IUPAC name of 4-(hydroxymethyl)-3-(oxan-4-yl)-1H-imidazole-2-thione (CID 66147811) is 4-(hydroxymethyl)-3-(oxan-4-yl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-(hydroxymethyl)-3-(oxan-4-yl)-1H-imidazole-2-thione?
The canonical SMILES for 4-(hydroxymethyl)-3-(oxan-4-yl)-1H-imidazole-2-thione is OCc1c[nH]c(=S)n1C1CCOCC1.
What is the InChIKey of 4-(hydroxymethyl)-3-(oxan-4-yl)-1H-imidazole-2-thione?
The InChIKey is SVADTWQYNUMXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c12-6-8-5-10-9(14)11(8)7-1-3-13-4-2-7/h5,7,12H,1-4,6H2,(H,10,14).
What are the key properties of 4-(hydroxymethyl)-3-(oxan-4-yl)-1H-imidazole-2-thione?
4-(hydroxymethyl)-3-(oxan-4-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-4-yl)-1H-imidazole-2-thione is sourced from PubChem (CID 66147811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).