4,5-difluoro-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione

C16H14F2N2S — CID 63547625

IUPAC4,5-difluoro-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione
SMILESCC(C)c1ccc(-n2c(=S)[nH]c3ccc(F)c(F)c32)cc1
InChIInChI=1S/C16H14F2N2S/c1-9(2)10-3-5-11(6-4-10)20-15-13(19-16(20)21)8-7-12(17)14(15)18/h3-9H,1-2H3,(H,19,21)
InChIKeySZLFXTYFLIIYSJ-UHFFFAOYSA-N
MW304.37 g/mol
LogP5.09
Rot. Bonds2

About 4,5-difluoro-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione

4,5-difluoro-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione (PubChem CID 63547625) has the molecular formula C16H14F2N2S and a molecular weight of 304.37 g/mol. Its IUPAC name is 4,5-difluoro-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name4,5-difluoro-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione
PubChem CID63547625
Molecular FormulaC16H14F2N2S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Name4,5-difluoro-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione
SMILESCC(C)c1ccc(-n2c(=S)[nH]c3ccc(F)c(F)c32)cc1
InChIInChI=1S/C16H14F2N2S/c1-9(2)10-3-5-11(6-4-10)20-15-13(19-16(20)21)8-7-12(17)14(15)18/h3-9H,1-2H3,(H,19,21)
InChIKeySZLFXTYFLIIYSJ-UHFFFAOYSA-N
XLogP5.09
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.37
LogP ≤ 55.09
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 4,5-difluoro-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione?
The IUPAC name of 4,5-difluoro-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione (CID 63547625) is 4,5-difluoro-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 4,5-difluoro-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 4,5-difluoro-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione is CC(C)c1ccc(-n2c(=S)[nH]c3ccc(F)c(F)c32)cc1.
What is the InChIKey of 4,5-difluoro-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione?
The InChIKey is SZLFXTYFLIIYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2S/c1-9(2)10-3-5-11(6-4-10)20-15-13(19-16(20)21)8-7-12(17)14(15)18/h3-9H,1-2H3,(H,19,21).
What are the key properties of 4,5-difluoro-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione?
4,5-difluoro-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione has a molecular weight of 304.37 g/mol, XLogP of 5.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 63547625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).