3-(1,3-dimethylpyrazol-4-yl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione

C13H13FN4S — CID 103592537

IUPAC3-(1,3-dimethylpyrazol-4-yl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
SMILESCc1cc2c(cc1F)[nH]c(=S)n2-c1cn(C)nc1C
InChIInChI=1S/C13H13FN4S/c1-7-4-11-10(5-9(7)14)15-13(19)18(11)12-6-17(3)16-8(12)2/h4-6H,1-3H3,(H,15,19)
InChIKeySXJWITMFOPAWIM-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.18
Rot. Bonds1

About 3-(1,3-dimethylpyrazol-4-yl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione

3-(1,3-dimethylpyrazol-4-yl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione (PubChem CID 103592537) has the molecular formula C13H13FN4S and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-(1,3-dimethylpyrazol-4-yl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(1,3-dimethylpyrazol-4-yl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
PubChem CID103592537
Molecular FormulaC13H13FN4S
Molecular Weight276.34 g/mol
Exact Mass276.08
IUPAC Name3-(1,3-dimethylpyrazol-4-yl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
SMILESCc1cc2c(cc1F)[nH]c(=S)n2-c1cn(C)nc1C
InChIInChI=1S/C13H13FN4S/c1-7-4-11-10(5-9(7)14)15-13(19)18(11)12-6-17(3)16-8(12)2/h4-6H,1-3H3,(H,15,19)
InChIKeySXJWITMFOPAWIM-UHFFFAOYSA-N
XLogP3.18
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.18
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-fluoro-5-methyl-3-(2,3,4-trifluorophenyl)-1H-benzimidazole-2-thione
CID 103592032
6-fluoro-5-methyl-3-(1-methylpyrazol-4-yl)-1H-benzimidazole-2-thione
CID 103592390
6-fluoro-5-methyl-3-(2-methylphenyl)-1H-benzimidazole-2-thione
CID 103592074
3-(4-bromo-2,5-difluorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 107613783
3-(2-bromo-4-methylphenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592038
3-(3-bromo-2-methylphenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 107636769
3-(3,4-difluorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592052
3-(4-bromo-2-chlorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592084
6-bromo-3-(2,5-difluoro-4-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 103586540
6-fluoro-5-methyl-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-2-thione
CID 103592294
6-fluoro-5-methyl-3-propan-2-yl-1H-benzimidazole-2-thione
CID 103591961
6-fluoro-5-methyl-3-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-benzimidazole-2-thione
CID 103592383

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethylpyrazol-4-yl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione?
The IUPAC name of 3-(1,3-dimethylpyrazol-4-yl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione (CID 103592537) is 3-(1,3-dimethylpyrazol-4-yl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(1,3-dimethylpyrazol-4-yl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(1,3-dimethylpyrazol-4-yl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione is Cc1cc2c(cc1F)[nH]c(=S)n2-c1cn(C)nc1C.
What is the InChIKey of 3-(1,3-dimethylpyrazol-4-yl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione?
The InChIKey is SXJWITMFOPAWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4S/c1-7-4-11-10(5-9(7)14)15-13(19)18(11)12-6-17(3)16-8(12)2/h4-6H,1-3H3,(H,15,19).
What are the key properties of 3-(1,3-dimethylpyrazol-4-yl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione?
3-(1,3-dimethylpyrazol-4-yl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione has a molecular weight of 276.34 g/mol, XLogP of 3.18, 1 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)-6-fluoro-5-methyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 103592537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).