3-benzyl-4-(hydroxymethyl)-1H-imidazole-2-thione

C11H12N2OS — CID 2779712

IUPAC3-benzyl-4-(hydroxymethyl)-1H-imidazole-2-thione
SMILESOCc1c[nH]c(=S)n1Cc1ccccc1
InChIInChI=1S/C11H12N2OS/c14-8-10-6-12-11(15)13(10)7-9-4-2-1-3-5-9/h1-6,14H,7-8H2,(H,12,15)
InChIKeyIIQWCVZBUKMFBS-UHFFFAOYSA-N
MW220.30 g/mol
LogP2.09
Rot. Bonds3

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

3-benzyl-4-(hydroxymethyl)-1H-imidazole-2-thione (PubChem CID 2779712) has the molecular formula C11H12N2OS and a molecular weight of 220.30 g/mol. Its IUPAC name is 3-benzyl-4-(hydroxymethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-benzyl-4-(hydroxymethyl)-1H-imidazole-2-thione
PubChem CID2779712
Molecular FormulaC11H12N2OS
Molecular Weight220.30 g/mol
Exact Mass220.07
IUPAC Name3-benzyl-4-(hydroxymethyl)-1H-imidazole-2-thione
SMILESOCc1c[nH]c(=S)n1Cc1ccccc1
InChIInChI=1S/C11H12N2OS/c14-8-10-6-12-11(15)13(10)7-9-4-2-1-3-5-9/h1-6,14H,7-8H2,(H,12,15)
InChIKeyIIQWCVZBUKMFBS-UHFFFAOYSA-N
XLogP2.09
TPSA40.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-benzyl-4-(hydroxymethyl)-1H-imidazole-2-thione?
The IUPAC name of 3-benzyl-4-(hydroxymethyl)-1H-imidazole-2-thione (CID 2779712) is 3-benzyl-4-(hydroxymethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-benzyl-4-(hydroxymethyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-benzyl-4-(hydroxymethyl)-1H-imidazole-2-thione is OCc1c[nH]c(=S)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-4-(hydroxymethyl)-1H-imidazole-2-thione?
The InChIKey is IIQWCVZBUKMFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS/c14-8-10-6-12-11(15)13(10)7-9-4-2-1-3-5-9/h1-6,14H,7-8H2,(H,12,15).
What are the key properties of 3-benzyl-4-(hydroxymethyl)-1H-imidazole-2-thione?
3-benzyl-4-(hydroxymethyl)-1H-imidazole-2-thione has a molecular weight of 220.30 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-(hydroxymethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 2779712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).