3-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-2,2-dimethylpropanamide

C12H13F2N3OS — CID 106276526

IUPAC3-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-2,2-dimethylpropanamide
SMILESCC(C)(Cn1c(=S)[nH]c2ccc(F)c(F)c21)C(N)=O
InChIInChI=1S/C12H13F2N3OS/c1-12(2,10(15)18)5-17-9-7(16-11(17)19)4-3-6(13)8(9)14/h3-4H,5H2,1-2H3,(H2,15,18)(H,16,19)
InChIKeyIUCYHSVUZJMESZ-UHFFFAOYSA-N
MW285.32 g/mol
LogP2.49
Rot. Bonds3

About 3-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-2,2-dimethylpropanamide

3-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-2,2-dimethylpropanamide (PubChem CID 106276526) has the molecular formula C12H13F2N3OS and a molecular weight of 285.32 g/mol. Its IUPAC name is 3-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-2,2-dimethylpropanamide
PubChem CID106276526
Molecular FormulaC12H13F2N3OS
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name3-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-2,2-dimethylpropanamide
SMILESCC(C)(Cn1c(=S)[nH]c2ccc(F)c(F)c21)C(N)=O
InChIInChI=1S/C12H13F2N3OS/c1-12(2,10(15)18)5-17-9-7(16-11(17)19)4-3-6(13)8(9)14/h3-4H,5H2,1-2H3,(H2,15,18)(H,16,19)
InChIKeyIUCYHSVUZJMESZ-UHFFFAOYSA-N
XLogP2.49
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-2,2-dimethylpropanamide 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

4,5-difluoro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione
CID 114155408
3-(2-amino-6,7-difluorobenzimidazol-1-yl)-2,2-dimethylpropanamide
CID 106278489
4,5-difluoro-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione
CID 55085934
4,5-difluoro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione
CID 62532191
2,2-dimethyl-3-(4-methyl-2-sulfanylidene-1H-imidazol-3-yl)propanamide
CID 106276741
4,5-difluoro-3-(2-methyl-3-pyrrolidin-1-ylpropyl)-1H-benzimidazole-2-thione
CID 62994778
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-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,2,2-trimethylpropanamide
CID 106276664
3-[(1,1-dioxothiolan-2-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione
CID 81040122
3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 106277630
3-(2-but-3-enoxyethyl)-4,5-difluoro-1H-benzimidazole-2-thione
CID 106405784

Frequently Asked Questions

What is the IUPAC name of 3-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-2,2-dimethylpropanamide?
The IUPAC name of 3-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-2,2-dimethylpropanamide (CID 106276526) is 3-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-2,2-dimethylpropanamide.
What is the SMILES notation for 3-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-2,2-dimethylpropanamide?
The canonical SMILES for 3-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-2,2-dimethylpropanamide is CC(C)(Cn1c(=S)[nH]c2ccc(F)c(F)c21)C(N)=O.
What is the InChIKey of 3-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-2,2-dimethylpropanamide?
The InChIKey is IUCYHSVUZJMESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3OS/c1-12(2,10(15)18)5-17-9-7(16-11(17)19)4-3-6(13)8(9)14/h3-4H,5H2,1-2H3,(H2,15,18)(H,16,19).
What are the key properties of 3-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-2,2-dimethylpropanamide?
3-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-2,2-dimethylpropanamide has a molecular weight of 285.32 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-2,2-dimethylpropanamide is sourced from PubChem (CID 106276526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).