3-[1-(2-chlorophenyl)ethyl]-4,5-difluoro-1H-benzimidazole-2-thione

C15H11ClF2N2S — CID 63545663

IUPAC3-[1-(2-chlorophenyl)ethyl]-4,5-difluoro-1H-benzimidazole-2-thione
SMILESCC(c1ccccc1Cl)n1c(=S)[nH]c2ccc(F)c(F)c21
InChIInChI=1S/C15H11ClF2N2S/c1-8(9-4-2-3-5-10(9)16)20-14-12(19-15(20)21)7-6-11(17)13(14)18/h2-8H,1H3,(H,19,21)
InChIKeyIMXPKTRKFXAZKP-UHFFFAOYSA-N
MW324.78 g/mol
LogP5.24
Rot. Bonds2

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

3-[1-(2-chlorophenyl)ethyl]-4,5-difluoro-1H-benzimidazole-2-thione (PubChem CID 63545663) has the molecular formula C15H11ClF2N2S and a molecular weight of 324.78 g/mol. Its IUPAC name is 3-[1-(2-chlorophenyl)ethyl]-4,5-difluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[1-(2-chlorophenyl)ethyl]-4,5-difluoro-1H-benzimidazole-2-thione
PubChem CID63545663
Molecular FormulaC15H11ClF2N2S
Molecular Weight324.78 g/mol
Exact Mass324.03
IUPAC Name3-[1-(2-chlorophenyl)ethyl]-4,5-difluoro-1H-benzimidazole-2-thione
SMILESCC(c1ccccc1Cl)n1c(=S)[nH]c2ccc(F)c(F)c21
InChIInChI=1S/C15H11ClF2N2S/c1-8(9-4-2-3-5-10(9)16)20-14-12(19-15(20)21)7-6-11(17)13(14)18/h2-8H,1H3,(H,19,21)
InChIKeyIMXPKTRKFXAZKP-UHFFFAOYSA-N
XLogP5.24
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.78
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-[1-(2-chlorophenyl)ethyl]-4,5-difluoro-1H-benzimidazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-chlorophenyl)ethyl]-4,5-difluoro-1H-benzimidazole-2-thione?
The IUPAC name of 3-[1-(2-chlorophenyl)ethyl]-4,5-difluoro-1H-benzimidazole-2-thione (CID 63545663) is 3-[1-(2-chlorophenyl)ethyl]-4,5-difluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[1-(2-chlorophenyl)ethyl]-4,5-difluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[1-(2-chlorophenyl)ethyl]-4,5-difluoro-1H-benzimidazole-2-thione is CC(c1ccccc1Cl)n1c(=S)[nH]c2ccc(F)c(F)c21.
What is the InChIKey of 3-[1-(2-chlorophenyl)ethyl]-4,5-difluoro-1H-benzimidazole-2-thione?
The InChIKey is IMXPKTRKFXAZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF2N2S/c1-8(9-4-2-3-5-10(9)16)20-14-12(19-15(20)21)7-6-11(17)13(14)18/h2-8H,1H3,(H,19,21).
What are the key properties of 3-[1-(2-chlorophenyl)ethyl]-4,5-difluoro-1H-benzimidazole-2-thione?
3-[1-(2-chlorophenyl)ethyl]-4,5-difluoro-1H-benzimidazole-2-thione has a molecular weight of 324.78 g/mol, XLogP of 5.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chlorophenyl)ethyl]-4,5-difluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 63545663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).