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

C12H11FN4S — CID 103592390

IUPAC6-fluoro-5-methyl-3-(1-methylpyrazol-4-yl)-1H-benzimidazole-2-thione
SMILESCc1cc2c(cc1F)[nH]c(=S)n2-c1cnn(C)c1
InChIInChI=1S/C12H11FN4S/c1-7-3-11-10(4-9(7)13)15-12(18)17(11)8-5-14-16(2)6-8/h3-6H,1-2H3,(H,15,18)
InChIKeyLMKWNBVNEPLJPE-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.87
Rot. Bonds1

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

6-fluoro-5-methyl-3-(1-methylpyrazol-4-yl)-1H-benzimidazole-2-thione (PubChem CID 103592390) has the molecular formula C12H11FN4S and a molecular weight of 262.31 g/mol. Its IUPAC name is 6-fluoro-5-methyl-3-(1-methylpyrazol-4-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-fluoro-5-methyl-3-(1-methylpyrazol-4-yl)-1H-benzimidazole-2-thione
PubChem CID103592390
Molecular FormulaC12H11FN4S
Molecular Weight262.31 g/mol
Exact Mass262.07
IUPAC Name6-fluoro-5-methyl-3-(1-methylpyrazol-4-yl)-1H-benzimidazole-2-thione
SMILESCc1cc2c(cc1F)[nH]c(=S)n2-c1cnn(C)c1
InChIInChI=1S/C12H11FN4S/c1-7-3-11-10(4-9(7)13)15-12(18)17(11)8-5-14-16(2)6-8/h3-6H,1-2H3,(H,15,18)
InChIKeyLMKWNBVNEPLJPE-UHFFFAOYSA-N
XLogP2.87
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.87
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

5,6-dimethoxy-3-(1-methylpyrazol-4-yl)-1H-benzimidazole-2-thione
CID 83008124
3-(1,3-dimethylpyrazol-4-yl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592537
3-(3,4-difluorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592052
6-fluoro-5-methyl-3-(2-methylphenyl)-1H-benzimidazole-2-thione
CID 103592074
6-fluoro-5-methyl-3-(2,3,4-trifluorophenyl)-1H-benzimidazole-2-thione
CID 103592032
3-(4-bromo-2,5-difluorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 107613783
6-chloro-3-(3-chloro-4-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66079408
3-(3-bromo-2-methylphenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 107636769
3-(2-bromo-4-methylphenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592038
6-fluoro-5-methyl-3-propan-2-yl-1H-benzimidazole-2-thione
CID 103591961
3-(4-bromo-2-chlorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592084
1-(4-fluoro-3-methylphenyl)-3H-imidazo[4,5-c]pyridine-2-thione
CID 79296192

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-methyl-3-(1-methylpyrazol-4-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-fluoro-5-methyl-3-(1-methylpyrazol-4-yl)-1H-benzimidazole-2-thione (CID 103592390) is 6-fluoro-5-methyl-3-(1-methylpyrazol-4-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-fluoro-5-methyl-3-(1-methylpyrazol-4-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-fluoro-5-methyl-3-(1-methylpyrazol-4-yl)-1H-benzimidazole-2-thione is Cc1cc2c(cc1F)[nH]c(=S)n2-c1cnn(C)c1.
What is the InChIKey of 6-fluoro-5-methyl-3-(1-methylpyrazol-4-yl)-1H-benzimidazole-2-thione?
The InChIKey is LMKWNBVNEPLJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4S/c1-7-3-11-10(4-9(7)13)15-12(18)17(11)8-5-14-16(2)6-8/h3-6H,1-2H3,(H,15,18).
What are the key properties of 6-fluoro-5-methyl-3-(1-methylpyrazol-4-yl)-1H-benzimidazole-2-thione?
6-fluoro-5-methyl-3-(1-methylpyrazol-4-yl)-1H-benzimidazole-2-thione has a molecular weight of 262.31 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-methyl-3-(1-methylpyrazol-4-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 103592390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).