3-(1-ethylpyrazol-3-yl)-7-fluoro-1H-benzimidazole-2-thione

C12H11FN4S — CID 114251193

IUPAC3-(1-ethylpyrazol-3-yl)-7-fluoro-1H-benzimidazole-2-thione
SMILESCCn1ccc(-n2c(=S)[nH]c3c(F)cccc32)n1
InChIInChI=1S/C12H11FN4S/c1-2-16-7-6-10(15-16)17-9-5-3-4-8(13)11(9)14-12(17)18/h3-7H,2H2,1H3,(H,14,18)
InChIKeyAMEFBQOXQLRTPO-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.04
Rot. Bonds2

About 3-(1-ethylpyrazol-3-yl)-7-fluoro-1H-benzimidazole-2-thione

3-(1-ethylpyrazol-3-yl)-7-fluoro-1H-benzimidazole-2-thione (PubChem CID 114251193) has the molecular formula C12H11FN4S and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-(1-ethylpyrazol-3-yl)-7-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(1-ethylpyrazol-3-yl)-7-fluoro-1H-benzimidazole-2-thione
PubChem CID114251193
Molecular FormulaC12H11FN4S
Molecular Weight262.31 g/mol
Exact Mass262.07
IUPAC Name3-(1-ethylpyrazol-3-yl)-7-fluoro-1H-benzimidazole-2-thione
SMILESCCn1ccc(-n2c(=S)[nH]c3c(F)cccc32)n1
InChIInChI=1S/C12H11FN4S/c1-2-16-7-6-10(15-16)17-9-5-3-4-8(13)11(9)14-12(17)18/h3-7H,2H2,1H3,(H,14,18)
InChIKeyAMEFBQOXQLRTPO-UHFFFAOYSA-N
XLogP3.04
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.04
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

6-chloro-3-(1-ethylpyrazol-3-yl)-1H-benzimidazole-2-thione
CID 114251188
3-(4-chlorophenyl)-7-fluoro-1H-benzimidazole-2-thione
CID 60788639
7-fluoro-3-(3-fluorophenyl)-1H-benzimidazole-2-thione
CID 60788527
7-fluoro-3-(4-fluoro-3-methylphenyl)-1H-benzimidazole-2-thione
CID 63546579
3-(2,4-difluorophenyl)-7-fluoro-1H-benzimidazole-2-thione
CID 60789138
3-(1-ethylpyrazol-3-yl)-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 114251189
3-[2-[ethyl(methyl)amino]ethyl]-7-fluoro-1H-benzimidazole-2-thione
CID 62641636
3-(1-ethylpyrazol-3-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 114251236
7-fluoro-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione
CID 60789008
7-fluoro-3-[3-(trifluoromethyl)phenyl]-1H-benzimidazole-2-thione
CID 60789988
3-[(5-ethyl-1,3-oxazol-2-yl)methyl]-7-fluoro-1H-benzimidazole-2-thione
CID 106374675
7-fluoro-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 63330061

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylpyrazol-3-yl)-7-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 3-(1-ethylpyrazol-3-yl)-7-fluoro-1H-benzimidazole-2-thione (CID 114251193) is 3-(1-ethylpyrazol-3-yl)-7-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(1-ethylpyrazol-3-yl)-7-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(1-ethylpyrazol-3-yl)-7-fluoro-1H-benzimidazole-2-thione is CCn1ccc(-n2c(=S)[nH]c3c(F)cccc32)n1.
What is the InChIKey of 3-(1-ethylpyrazol-3-yl)-7-fluoro-1H-benzimidazole-2-thione?
The InChIKey is AMEFBQOXQLRTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4S/c1-2-16-7-6-10(15-16)17-9-5-3-4-8(13)11(9)14-12(17)18/h3-7H,2H2,1H3,(H,14,18).
What are the key properties of 3-(1-ethylpyrazol-3-yl)-7-fluoro-1H-benzimidazole-2-thione?
3-(1-ethylpyrazol-3-yl)-7-fluoro-1H-benzimidazole-2-thione has a molecular weight of 262.31 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethylpyrazol-3-yl)-7-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 114251193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).