3-[(1,3-dimethylpyrazol-4-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione

C13H12F2N4S — CID 115990809

IUPAC3-[(1,3-dimethylpyrazol-4-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione
SMILESCc1nn(C)cc1Cn1c(=S)[nH]c2ccc(F)c(F)c21
InChIInChI=1S/C13H12F2N4S/c1-7-8(5-18(2)17-7)6-19-12-10(16-13(19)20)4-3-9(14)11(12)15/h3-5H,6H2,1-2H3,(H,16,20)
InChIKeyGJHIJGAPKUEOAQ-UHFFFAOYSA-N
MW294.33 g/mol
LogP3.07
Rot. Bonds2

About 3-[(1,3-dimethylpyrazol-4-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione

3-[(1,3-dimethylpyrazol-4-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione (PubChem CID 115990809) has the molecular formula C13H12F2N4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 3-[(1,3-dimethylpyrazol-4-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[(1,3-dimethylpyrazol-4-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione
PubChem CID115990809
Molecular FormulaC13H12F2N4S
Molecular Weight294.33 g/mol
Exact Mass294.08
IUPAC Name3-[(1,3-dimethylpyrazol-4-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione
SMILESCc1nn(C)cc1Cn1c(=S)[nH]c2ccc(F)c(F)c21
InChIInChI=1S/C13H12F2N4S/c1-7-8(5-18(2)17-7)6-19-12-10(16-13(19)20)4-3-9(14)11(12)15/h3-5H,6H2,1-2H3,(H,16,20)
InChIKeyGJHIJGAPKUEOAQ-UHFFFAOYSA-N
XLogP3.07
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,5-difluoro-3-[(6-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione
CID 62532205
4,5-difluoro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione
CID 62532191
4,5-difluoro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione
CID 114155408
4,5-difluoro-3-(2-pyridin-3-ylethyl)-1H-benzimidazole-2-thione
CID 62532024
4,5-difluoro-3-(2-pyridin-2-ylethyl)-1H-benzimidazole-2-thione
CID 62532190
3-[(1,4-dimethylpiperazin-2-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione
CID 63897105
3-[(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]benzonitrile
CID 62532372
4,5-difluoro-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione
CID 55085934
3-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-2,2-dimethylpropanamide
CID 106276526
3-(2-but-3-enoxyethyl)-4,5-difluoro-1H-benzimidazole-2-thione
CID 106405784
4,5-difluoro-3-(2-methyl-3-pyrrolidin-1-ylpropyl)-1H-benzimidazole-2-thione
CID 62994778
4-[(1,3-dimethylpyrazol-4-yl)methyl]-3-propyl-1H-1,2,4-triazole-5-thione
CID 112670990

Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-dimethylpyrazol-4-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione?
The IUPAC name of 3-[(1,3-dimethylpyrazol-4-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione (CID 115990809) is 3-[(1,3-dimethylpyrazol-4-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[(1,3-dimethylpyrazol-4-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[(1,3-dimethylpyrazol-4-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione is Cc1nn(C)cc1Cn1c(=S)[nH]c2ccc(F)c(F)c21.
What is the InChIKey of 3-[(1,3-dimethylpyrazol-4-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione?
The InChIKey is GJHIJGAPKUEOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N4S/c1-7-8(5-18(2)17-7)6-19-12-10(16-13(19)20)4-3-9(14)11(12)15/h3-5H,6H2,1-2H3,(H,16,20).
What are the key properties of 3-[(1,3-dimethylpyrazol-4-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione?
3-[(1,3-dimethylpyrazol-4-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione has a molecular weight of 294.33 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-dimethylpyrazol-4-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 115990809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).