3-[(2,5-difluorophenyl)methyl]-7-fluoro-1H-benzimidazole-2-thione

C14H9F3N2S — CID 63795000

IUPAC3-[(2,5-difluorophenyl)methyl]-7-fluoro-1H-benzimidazole-2-thione
SMILESFc1ccc(F)c(Cn2c(=S)[nH]c3c(F)cccc32)c1
InChIInChI=1S/C14H9F3N2S/c15-9-4-5-10(16)8(6-9)7-19-12-3-1-2-11(17)13(12)18-14(19)20/h1-6H,7H2,(H,18,20)
InChIKeyWQXJWQJCRSBLKP-UHFFFAOYSA-N
MW294.30 g/mol
LogP4.16
Rot. Bonds2

About 3-[(2,5-difluorophenyl)methyl]-7-fluoro-1H-benzimidazole-2-thione

3-[(2,5-difluorophenyl)methyl]-7-fluoro-1H-benzimidazole-2-thione (PubChem CID 63795000) has the molecular formula C14H9F3N2S and a molecular weight of 294.30 g/mol. Its IUPAC name is 3-[(2,5-difluorophenyl)methyl]-7-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[(2,5-difluorophenyl)methyl]-7-fluoro-1H-benzimidazole-2-thione
PubChem CID63795000
Molecular FormulaC14H9F3N2S
Molecular Weight294.30 g/mol
Exact Mass294.04
IUPAC Name3-[(2,5-difluorophenyl)methyl]-7-fluoro-1H-benzimidazole-2-thione
SMILESFc1ccc(F)c(Cn2c(=S)[nH]c3c(F)cccc32)c1
InChIInChI=1S/C14H9F3N2S/c15-9-4-5-10(16)8(6-9)7-19-12-3-1-2-11(17)13(12)18-14(19)20/h1-6H,7H2,(H,18,20)
InChIKeyWQXJWQJCRSBLKP-UHFFFAOYSA-N
XLogP4.16
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(2,5-difluorophenyl)methyl]-7-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 3-[(2,5-difluorophenyl)methyl]-7-fluoro-1H-benzimidazole-2-thione (CID 63795000) is 3-[(2,5-difluorophenyl)methyl]-7-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[(2,5-difluorophenyl)methyl]-7-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[(2,5-difluorophenyl)methyl]-7-fluoro-1H-benzimidazole-2-thione is Fc1ccc(F)c(Cn2c(=S)[nH]c3c(F)cccc32)c1.
What is the InChIKey of 3-[(2,5-difluorophenyl)methyl]-7-fluoro-1H-benzimidazole-2-thione?
The InChIKey is WQXJWQJCRSBLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2S/c15-9-4-5-10(16)8(6-9)7-19-12-3-1-2-11(17)13(12)18-14(19)20/h1-6H,7H2,(H,18,20).
What are the key properties of 3-[(2,5-difluorophenyl)methyl]-7-fluoro-1H-benzimidazole-2-thione?
3-[(2,5-difluorophenyl)methyl]-7-fluoro-1H-benzimidazole-2-thione has a molecular weight of 294.30 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-difluorophenyl)methyl]-7-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 63795000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).