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

C11H18N2O2S — CID 106006043

IUPAC4-(hydroxymethyl)-3-[2-(oxan-2-yl)ethyl]-1H-imidazole-2-thione
SMILESOCc1c[nH]c(=S)n1CCC1CCCCO1
InChIInChI=1S/C11H18N2O2S/c14-8-9-7-12-11(16)13(9)5-4-10-3-1-2-6-15-10/h7,10,14H,1-6,8H2,(H,12,16)
InChIKeyZZQUVQLARCCZCK-UHFFFAOYSA-N
MW242.34 g/mol
LogP2.00
Rot. Bonds4

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

4-(hydroxymethyl)-3-[2-(oxan-2-yl)ethyl]-1H-imidazole-2-thione (PubChem CID 106006043) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is 4-(hydroxymethyl)-3-[2-(oxan-2-yl)ethyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-(hydroxymethyl)-3-[2-(oxan-2-yl)ethyl]-1H-imidazole-2-thione
PubChem CID106006043
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name4-(hydroxymethyl)-3-[2-(oxan-2-yl)ethyl]-1H-imidazole-2-thione
SMILESOCc1c[nH]c(=S)n1CCC1CCCCO1
InChIInChI=1S/C11H18N2O2S/c14-8-9-7-12-11(16)13(9)5-4-10-3-1-2-6-15-10/h7,10,14H,1-6,8H2,(H,12,16)
InChIKeyZZQUVQLARCCZCK-UHFFFAOYSA-N
XLogP2.00
TPSA50.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.00
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-[2-(oxan-2-yl)ethyl]-1H-imidazole-2-thione?
The IUPAC name of 4-(hydroxymethyl)-3-[2-(oxan-2-yl)ethyl]-1H-imidazole-2-thione (CID 106006043) is 4-(hydroxymethyl)-3-[2-(oxan-2-yl)ethyl]-1H-imidazole-2-thione.
What is the SMILES notation for 4-(hydroxymethyl)-3-[2-(oxan-2-yl)ethyl]-1H-imidazole-2-thione?
The canonical SMILES for 4-(hydroxymethyl)-3-[2-(oxan-2-yl)ethyl]-1H-imidazole-2-thione is OCc1c[nH]c(=S)n1CCC1CCCCO1.
What is the InChIKey of 4-(hydroxymethyl)-3-[2-(oxan-2-yl)ethyl]-1H-imidazole-2-thione?
The InChIKey is ZZQUVQLARCCZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c14-8-9-7-12-11(16)13(9)5-4-10-3-1-2-6-15-10/h7,10,14H,1-6,8H2,(H,12,16).
What are the key properties of 4-(hydroxymethyl)-3-[2-(oxan-2-yl)ethyl]-1H-imidazole-2-thione?
4-(hydroxymethyl)-3-[2-(oxan-2-yl)ethyl]-1H-imidazole-2-thione has a molecular weight of 242.34 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-3-[2-(oxan-2-yl)ethyl]-1H-imidazole-2-thione is sourced from PubChem (CID 106006043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).