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

C16H19FN2OS — CID 63683556

IUPAC3-(2-bicyclo[2.2.1]heptanylmethyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
SMILESCOc1cc2c(cc1F)[nH]c(=S)n2CC1CC2CCC1C2
InChIInChI=1S/C16H19FN2OS/c1-20-15-7-14-13(6-12(15)17)18-16(21)19(14)8-11-5-9-2-3-10(11)4-9/h6-7,9-11H,2-5,8H2,1H3,(H,18,21)
InChIKeyCSXPWQJFWFCWNI-UHFFFAOYSA-N
MW306.41 g/mol
LogP4.28
Rot. Bonds3

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

3-(2-bicyclo[2.2.1]heptanylmethyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione (PubChem CID 63683556) has the molecular formula C16H19FN2OS and a molecular weight of 306.41 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]heptanylmethyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]heptanylmethyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
PubChem CID63683556
Molecular FormulaC16H19FN2OS
Molecular Weight306.41 g/mol
Exact Mass306.12
IUPAC Name3-(2-bicyclo[2.2.1]heptanylmethyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
SMILESCOc1cc2c(cc1F)[nH]c(=S)n2CC1CC2CCC1C2
InChIInChI=1S/C16H19FN2OS/c1-20-15-7-14-13(6-12(15)17)18-16(21)19(14)8-11-5-9-2-3-10(11)4-9/h6-7,9-11H,2-5,8H2,1H3,(H,18,21)
InChIKeyCSXPWQJFWFCWNI-UHFFFAOYSA-N
XLogP4.28
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2,6-difluorophenyl)methyl]-5-methoxy-1H-benzimidazole-2-thione
CID 3003002
5-[2-[4-[(4-Fluorophenyl)methyl]piperidin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione
CID 54549549
3-[(2,6-difluorophenyl)methyl]-6-methoxy-1H-benzimidazole-2-thione
CID 21148542
3-(3-ethoxypropyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
CID 55215303
6-fluoro-5-methoxy-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione
CID 55215304
3-(cyclobutylmethyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
CID 55215305
6-fluoro-5-methoxy-3-(4-methylpentan-2-yl)-1H-benzimidazole-2-thione
CID 55215498
6-fluoro-5-methoxy-3-(2-methylpentan-3-yl)-1H-benzimidazole-2-thione
CID 55215689
3-(2,2-dimethylcyclopropyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
CID 55215882
3-cyclobutyl-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
CID 55215883
6-fluoro-5-methoxy-3-(oxolan-3-ylmethyl)-1H-benzimidazole-2-thione
CID 55215884
6-fluoro-5-methoxy-3-(2-methylcyclopentyl)-1H-benzimidazole-2-thione
CID 55216073

Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]heptanylmethyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione?
The IUPAC name of 3-(2-bicyclo[2.2.1]heptanylmethyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione (CID 63683556) is 3-(2-bicyclo[2.2.1]heptanylmethyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]heptanylmethyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(2-bicyclo[2.2.1]heptanylmethyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione is COc1cc2c(cc1F)[nH]c(=S)n2CC1CC2CCC1C2.
What is the InChIKey of 3-(2-bicyclo[2.2.1]heptanylmethyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione?
The InChIKey is CSXPWQJFWFCWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2OS/c1-20-15-7-14-13(6-12(15)17)18-16(21)19(14)8-11-5-9-2-3-10(11)4-9/h6-7,9-11H,2-5,8H2,1H3,(H,18,21).
What are the key properties of 3-(2-bicyclo[2.2.1]heptanylmethyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione?
3-(2-bicyclo[2.2.1]heptanylmethyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione has a molecular weight of 306.41 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]heptanylmethyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione is sourced from PubChem (CID 63683556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).