4,5-difluoro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione

C12H12F2N2S — CID 114155408

IUPAC4,5-difluoro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione
SMILESCC(C)=CCn1c(=S)[nH]c2ccc(F)c(F)c21
InChIInChI=1S/C12H12F2N2S/c1-7(2)5-6-16-11-9(15-12(16)17)4-3-8(13)10(11)14/h3-5H,6H2,1-2H3,(H,15,17)
InChIKeyZOLALNDXTLJCOZ-UHFFFAOYSA-N
MW254.30 g/mol
LogP3.94
Rot. Bonds2

About 4,5-difluoro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione

4,5-difluoro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione (PubChem CID 114155408) has the molecular formula C12H12F2N2S and a molecular weight of 254.30 g/mol. Its IUPAC name is 4,5-difluoro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name4,5-difluoro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione
PubChem CID114155408
Molecular FormulaC12H12F2N2S
Molecular Weight254.30 g/mol
Exact Mass254.07
IUPAC Name4,5-difluoro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione
SMILESCC(C)=CCn1c(=S)[nH]c2ccc(F)c(F)c21
InChIInChI=1S/C12H12F2N2S/c1-7(2)5-6-16-11-9(15-12(16)17)4-3-8(13)10(11)14/h3-5H,6H2,1-2H3,(H,15,17)
InChIKeyZOLALNDXTLJCOZ-UHFFFAOYSA-N
XLogP3.94
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,5-difluoro-3-(3-methylbut-2-enyl)-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

Related Compounds

5-chloro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione
CID 106184989
4,5-difluoro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione
CID 62532191
6-bromo-5-fluoro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione
CID 106184945
3-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-2,2-dimethylpropanamide
CID 106276526
4,5-difluoro-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione
CID 55085934
4,5-difluoro-3-(2-methyl-3-pyrrolidin-1-ylpropyl)-1H-benzimidazole-2-thione
CID 62994778
3-(2-but-3-enoxyethyl)-4,5-difluoro-1H-benzimidazole-2-thione
CID 106405784
4,5-difluoro-3-[(6-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione
CID 62532205
3-[(1,3-dimethylpyrazol-4-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione
CID 115990809
3-[(1,4-dimethylpiperazin-2-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione
CID 63897105
4,5-difluoro-3-(2-pyridin-2-ylethyl)-1H-benzimidazole-2-thione
CID 62532190
1-(3-methylbut-2-enyl)-3H-imidazo[4,5-c]pyridine-2-thione
CID 106185000

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione?
The IUPAC name of 4,5-difluoro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione (CID 114155408) is 4,5-difluoro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 4,5-difluoro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 4,5-difluoro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione is CC(C)=CCn1c(=S)[nH]c2ccc(F)c(F)c21.
What is the InChIKey of 4,5-difluoro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione?
The InChIKey is ZOLALNDXTLJCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2S/c1-7(2)5-6-16-11-9(15-12(16)17)4-3-8(13)10(11)14/h3-5H,6H2,1-2H3,(H,15,17).
What are the key properties of 4,5-difluoro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione?
4,5-difluoro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione has a molecular weight of 254.30 g/mol, XLogP of 3.94, 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-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 114155408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).