3-[(3-fluoro-4-hydroxyphenyl)methyl]-1H-imidazole-2-thione

C10H9FN2OS — CID 23274107

IUPAC3-[(3-fluoro-4-hydroxyphenyl)methyl]-1H-imidazole-2-thione
SMILESOc1ccc(Cn2cc[nH]c2=S)cc1F
InChIInChI=1S/C10H9FN2OS/c11-8-5-7(1-2-9(8)14)6-13-4-3-12-10(13)15/h1-5,14H,6H2,(H,12,15)
InChIKeyKLQIKJGTTNJPKN-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.44
Rot. Bonds2

About 3-[(3-fluoro-4-hydroxyphenyl)methyl]-1H-imidazole-2-thione

3-[(3-fluoro-4-hydroxyphenyl)methyl]-1H-imidazole-2-thione (PubChem CID 23274107) has the molecular formula C10H9FN2OS and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-[(3-fluoro-4-hydroxyphenyl)methyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[(3-fluoro-4-hydroxyphenyl)methyl]-1H-imidazole-2-thione
PubChem CID23274107
Molecular FormulaC10H9FN2OS
Molecular Weight224.26 g/mol
Exact Mass224.04
IUPAC Name3-[(3-fluoro-4-hydroxyphenyl)methyl]-1H-imidazole-2-thione
SMILESOc1ccc(Cn2cc[nH]c2=S)cc1F
InChIInChI=1S/C10H9FN2OS/c11-8-5-7(1-2-9(8)14)6-13-4-3-12-10(13)15/h1-5,14H,6H2,(H,12,15)
InChIKeyKLQIKJGTTNJPKN-UHFFFAOYSA-N
XLogP2.44
TPSA40.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.44
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-[(3-fluoro-4-hydroxyphenyl)methyl]-1H-imidazole-2-thione?
The IUPAC name of 3-[(3-fluoro-4-hydroxyphenyl)methyl]-1H-imidazole-2-thione (CID 23274107) is 3-[(3-fluoro-4-hydroxyphenyl)methyl]-1H-imidazole-2-thione.
What is the SMILES notation for 3-[(3-fluoro-4-hydroxyphenyl)methyl]-1H-imidazole-2-thione?
The canonical SMILES for 3-[(3-fluoro-4-hydroxyphenyl)methyl]-1H-imidazole-2-thione is Oc1ccc(Cn2cc[nH]c2=S)cc1F.
What is the InChIKey of 3-[(3-fluoro-4-hydroxyphenyl)methyl]-1H-imidazole-2-thione?
The InChIKey is KLQIKJGTTNJPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN2OS/c11-8-5-7(1-2-9(8)14)6-13-4-3-12-10(13)15/h1-5,14H,6H2,(H,12,15).
What are the key properties of 3-[(3-fluoro-4-hydroxyphenyl)methyl]-1H-imidazole-2-thione?
3-[(3-fluoro-4-hydroxyphenyl)methyl]-1H-imidazole-2-thione has a molecular weight of 224.26 g/mol, XLogP of 2.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-4-hydroxyphenyl)methyl]-1H-imidazole-2-thione is sourced from PubChem (CID 23274107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).