3-(2-bicyclo[2.2.1]heptanyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione

C15H17FN2S — CID 103592339

IUPAC3-(2-bicyclo[2.2.1]heptanyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
SMILESCc1cc2c(cc1F)[nH]c(=S)n2C1CC2CCC1C2
InChIInChI=1S/C15H17FN2S/c1-8-4-14-12(7-11(8)16)17-15(19)18(14)13-6-9-2-3-10(13)5-9/h4,7,9-10,13H,2-3,5-6H2,1H3,(H,17,19)
InChIKeyKTQZQFRGIVGTQL-UHFFFAOYSA-N
MW276.38 g/mol
LogP4.51
Rot. Bonds1

About 3-(2-bicyclo[2.2.1]heptanyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione

3-(2-bicyclo[2.2.1]heptanyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione (PubChem CID 103592339) has the molecular formula C15H17FN2S and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]heptanyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]heptanyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
PubChem CID103592339
Molecular FormulaC15H17FN2S
Molecular Weight276.38 g/mol
Exact Mass276.11
IUPAC Name3-(2-bicyclo[2.2.1]heptanyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
SMILESCc1cc2c(cc1F)[nH]c(=S)n2C1CC2CCC1C2
InChIInChI=1S/C15H17FN2S/c1-8-4-14-12(7-11(8)16)17-15(19)18(14)13-6-9-2-3-10(13)5-9/h4,7,9-10,13H,2-3,5-6H2,1H3,(H,17,19)
InChIKeyKTQZQFRGIVGTQL-UHFFFAOYSA-N
XLogP4.51
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione?
The IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione (CID 103592339) is 3-(2-bicyclo[2.2.1]heptanyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]heptanyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(2-bicyclo[2.2.1]heptanyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione is Cc1cc2c(cc1F)[nH]c(=S)n2C1CC2CCC1C2.
What is the InChIKey of 3-(2-bicyclo[2.2.1]heptanyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione?
The InChIKey is KTQZQFRGIVGTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2S/c1-8-4-14-12(7-11(8)16)17-15(19)18(14)13-6-9-2-3-10(13)5-9/h4,7,9-10,13H,2-3,5-6H2,1H3,(H,17,19).
What are the key properties of 3-(2-bicyclo[2.2.1]heptanyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione?
3-(2-bicyclo[2.2.1]heptanyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione has a molecular weight of 276.38 g/mol, XLogP of 4.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]heptanyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 103592339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).