3-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-1H-imidazole-2-thione

C11H11FN2OS — CID 87720356

IUPAC3-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-1H-imidazole-2-thione
SMILESOCc1cn(Cc2ccc(F)cc2)c(=S)[nH]1
InChIInChI=1S/C11H11FN2OS/c12-9-3-1-8(2-4-9)5-14-6-10(7-15)13-11(14)16/h1-4,6,15H,5,7H2,(H,13,16)
InChIKeyFJOXDBUFBMHHCH-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.23
Rot. Bonds3

About 3-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-1H-imidazole-2-thione

3-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-1H-imidazole-2-thione (PubChem CID 87720356) has the molecular formula C11H11FN2OS and a molecular weight of 238.29 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-1H-imidazole-2-thione
PubChem CID87720356
Molecular FormulaC11H11FN2OS
Molecular Weight238.29 g/mol
Exact Mass238.06
IUPAC Name3-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-1H-imidazole-2-thione
SMILESOCc1cn(Cc2ccc(F)cc2)c(=S)[nH]1
InChIInChI=1S/C11H11FN2OS/c12-9-3-1-8(2-4-9)5-14-6-10(7-15)13-11(14)16/h1-4,6,15H,5,7H2,(H,13,16)
InChIKeyFJOXDBUFBMHHCH-UHFFFAOYSA-N
XLogP2.23
TPSA40.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.23
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-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-1H-imidazole-2-thione?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-1H-imidazole-2-thione (CID 87720356) is 3-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-1H-imidazole-2-thione is OCc1cn(Cc2ccc(F)cc2)c(=S)[nH]1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-1H-imidazole-2-thione?
The InChIKey is FJOXDBUFBMHHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2OS/c12-9-3-1-8(2-4-9)5-14-6-10(7-15)13-11(14)16/h1-4,6,15H,5,7H2,(H,13,16).
What are the key properties of 3-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-1H-imidazole-2-thione?
3-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-1H-imidazole-2-thione has a molecular weight of 238.29 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 87720356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).