3-[(3,5-difluoro-4-hydroxyphenyl)methyl]-1H-benzimidazole-2-thione

C14H10F2N2OS — CID 14054685

IUPAC3-[(3,5-difluoro-4-hydroxyphenyl)methyl]-1H-benzimidazole-2-thione
SMILESOc1c(F)cc(Cn2c(=S)[nH]c3ccccc32)cc1F
InChIInChI=1S/C14H10F2N2OS/c15-9-5-8(6-10(16)13(9)19)7-18-12-4-2-1-3-11(12)17-14(18)20/h1-6,19H,7H2,(H,17,20)
InChIKeyGUDYCKJEKDFLDF-UHFFFAOYSA-N
MW292.31 g/mol
LogP3.73
Rot. Bonds2

About 3-[(3,5-difluoro-4-hydroxyphenyl)methyl]-1H-benzimidazole-2-thione

3-[(3,5-difluoro-4-hydroxyphenyl)methyl]-1H-benzimidazole-2-thione (PubChem CID 14054685) has the molecular formula C14H10F2N2OS and a molecular weight of 292.31 g/mol. Its IUPAC name is 3-[(3,5-difluoro-4-hydroxyphenyl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[(3,5-difluoro-4-hydroxyphenyl)methyl]-1H-benzimidazole-2-thione
PubChem CID14054685
Molecular FormulaC14H10F2N2OS
Molecular Weight292.31 g/mol
Exact Mass292.05
IUPAC Name3-[(3,5-difluoro-4-hydroxyphenyl)methyl]-1H-benzimidazole-2-thione
SMILESOc1c(F)cc(Cn2c(=S)[nH]c3ccccc32)cc1F
InChIInChI=1S/C14H10F2N2OS/c15-9-5-8(6-10(16)13(9)19)7-18-12-4-2-1-3-11(12)17-14(18)20/h1-6,19H,7H2,(H,17,20)
InChIKeyGUDYCKJEKDFLDF-UHFFFAOYSA-N
XLogP3.73
TPSA40.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 53.73
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-[(3,5-difluoro-4-hydroxyphenyl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 3-[(3,5-difluoro-4-hydroxyphenyl)methyl]-1H-benzimidazole-2-thione (CID 14054685) is 3-[(3,5-difluoro-4-hydroxyphenyl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[(3,5-difluoro-4-hydroxyphenyl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[(3,5-difluoro-4-hydroxyphenyl)methyl]-1H-benzimidazole-2-thione is Oc1c(F)cc(Cn2c(=S)[nH]c3ccccc32)cc1F.
What is the InChIKey of 3-[(3,5-difluoro-4-hydroxyphenyl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is GUDYCKJEKDFLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2N2OS/c15-9-5-8(6-10(16)13(9)19)7-18-12-4-2-1-3-11(12)17-14(18)20/h1-6,19H,7H2,(H,17,20).
What are the key properties of 3-[(3,5-difluoro-4-hydroxyphenyl)methyl]-1H-benzimidazole-2-thione?
3-[(3,5-difluoro-4-hydroxyphenyl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 292.31 g/mol, XLogP of 3.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-difluoro-4-hydroxyphenyl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 14054685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).