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

C13H13FN4S — CID 106034306

IUPAC3-[(1,5-dimethylpyrazol-4-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione
SMILESCc1c(Cn2c(=S)[nH]c3ccc(F)cc32)cnn1C
InChIInChI=1S/C13H13FN4S/c1-8-9(6-15-17(8)2)7-18-12-5-10(14)3-4-11(12)16-13(18)19/h3-6H,7H2,1-2H3,(H,16,19)
InChIKeyXYVALTMZAIRPAK-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.93
Rot. Bonds2

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

3-[(1,5-dimethylpyrazol-4-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione (PubChem CID 106034306) has the molecular formula C13H13FN4S and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-[(1,5-dimethylpyrazol-4-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[(1,5-dimethylpyrazol-4-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione
PubChem CID106034306
Molecular FormulaC13H13FN4S
Molecular Weight276.34 g/mol
Exact Mass276.08
IUPAC Name3-[(1,5-dimethylpyrazol-4-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione
SMILESCc1c(Cn2c(=S)[nH]c3ccc(F)cc32)cnn1C
InChIInChI=1S/C13H13FN4S/c1-8-9(6-15-17(8)2)7-18-12-5-10(14)3-4-11(12)16-13(18)19/h3-6H,7H2,1-2H3,(H,16,19)
InChIKeyXYVALTMZAIRPAK-UHFFFAOYSA-N
XLogP2.93
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.93
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

5-bromo-3-[(1,5-dimethylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione
CID 106034223
3-[(1,5-dimethylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione
CID 114139016
5-fluoro-3-[(1-methylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione
CID 62376136
5-fluoro-3-[(2-methoxyphenyl)methyl]-1H-benzimidazole-2-thione
CID 62378537
3-butyl-5-fluoro-1H-benzimidazole-2-thione
CID 62377152
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione
CID 79241740
5-bromo-3-[(2,4-difluorophenyl)methyl]-1H-benzimidazole-2-thione
CID 65346759
6-fluoro-3-[(2-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione
CID 63302657
5-fluoro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419428
5-fluoro-3-[(2-methoxy-4-pyridinyl)methyl]-1H-benzimidazole-2-thione
CID 62991053
3-[(2,5-difluorophenyl)methyl]-6-fluoro-1H-benzimidazole-2-thione
CID 63795001
5-fluoro-3-(2-morpholin-4-ylethyl)-1H-benzimidazole-2-thione
CID 55067546

Frequently Asked Questions

What is the IUPAC name of 3-[(1,5-dimethylpyrazol-4-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 3-[(1,5-dimethylpyrazol-4-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione (CID 106034306) is 3-[(1,5-dimethylpyrazol-4-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[(1,5-dimethylpyrazol-4-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[(1,5-dimethylpyrazol-4-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione is Cc1c(Cn2c(=S)[nH]c3ccc(F)cc32)cnn1C.
What is the InChIKey of 3-[(1,5-dimethylpyrazol-4-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione?
The InChIKey is XYVALTMZAIRPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4S/c1-8-9(6-15-17(8)2)7-18-12-5-10(14)3-4-11(12)16-13(18)19/h3-6H,7H2,1-2H3,(H,16,19).
What are the key properties of 3-[(1,5-dimethylpyrazol-4-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione?
3-[(1,5-dimethylpyrazol-4-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione has a molecular weight of 276.34 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,5-dimethylpyrazol-4-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 106034306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).