4-(hydroxymethyl)-3-[1-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione

C10H16N2O2S — CID 66147398

IUPAC4-(hydroxymethyl)-3-[1-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione
SMILESCC(C1CCCO1)n1c(CO)c[nH]c1=S
InChIInChI=1S/C10H16N2O2S/c1-7(9-3-2-4-14-9)12-8(6-13)5-11-10(12)15/h5,7,9,13H,2-4,6H2,1H3,(H,11,15)
InChIKeyMAKBCQYFBXNPCO-UHFFFAOYSA-N
MW228.32 g/mol
LogP1.78
Rot. Bonds3

About 4-(hydroxymethyl)-3-[1-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione

4-(hydroxymethyl)-3-[1-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione (PubChem CID 66147398) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 4-(hydroxymethyl)-3-[1-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-(hydroxymethyl)-3-[1-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione
PubChem CID66147398
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Name4-(hydroxymethyl)-3-[1-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione
SMILESCC(C1CCCO1)n1c(CO)c[nH]c1=S
InChIInChI=1S/C10H16N2O2S/c1-7(9-3-2-4-14-9)12-8(6-13)5-11-10(12)15/h5,7,9,13H,2-4,6H2,1H3,(H,11,15)
InChIKeyMAKBCQYFBXNPCO-UHFFFAOYSA-N
XLogP1.78
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 ≤ 51.78
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-[1-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione?
The IUPAC name of 4-(hydroxymethyl)-3-[1-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione (CID 66147398) is 4-(hydroxymethyl)-3-[1-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione.
What is the SMILES notation for 4-(hydroxymethyl)-3-[1-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione?
The canonical SMILES for 4-(hydroxymethyl)-3-[1-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione is CC(C1CCCO1)n1c(CO)c[nH]c1=S.
What is the InChIKey of 4-(hydroxymethyl)-3-[1-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione?
The InChIKey is MAKBCQYFBXNPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S/c1-7(9-3-2-4-14-9)12-8(6-13)5-11-10(12)15/h5,7,9,13H,2-4,6H2,1H3,(H,11,15).
What are the key properties of 4-(hydroxymethyl)-3-[1-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione?
4-(hydroxymethyl)-3-[1-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione has a molecular weight of 228.32 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-3-[1-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione is sourced from PubChem (CID 66147398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).