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

C16H18FIN2S — CID 66101897

IUPAC3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione
SMILESCC(C1CC2CCC1C2)n1c(=S)[nH]c2cc(I)c(F)cc21
InChIInChI=1S/C16H18FIN2S/c1-8(11-5-9-2-3-10(11)4-9)20-15-6-12(17)13(18)7-14(15)19-16(20)21/h6-11H,2-5H2,1H3,(H,19,21)
InChIKeyIZKJFUFOMWTWQZ-UHFFFAOYSA-N
MW416.30 g/mol
LogP5.44
Rot. Bonds2

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

3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione (PubChem CID 66101897) has the molecular formula C16H18FIN2S and a molecular weight of 416.30 g/mol. Its IUPAC name is 3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione
PubChem CID66101897
Molecular FormulaC16H18FIN2S
Molecular Weight416.30 g/mol
Exact Mass416.02
IUPAC Name3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione
SMILESCC(C1CC2CCC1C2)n1c(=S)[nH]c2cc(I)c(F)cc21
InChIInChI=1S/C16H18FIN2S/c1-8(11-5-9-2-3-10(11)4-9)20-15-6-12(17)13(18)7-14(15)19-16(20)21/h6-11H,2-5H2,1H3,(H,19,21)
InChIKeyIZKJFUFOMWTWQZ-UHFFFAOYSA-N
XLogP5.44
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.30
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-butan-2-yl-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 66102291
3-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 98700577
5-fluoro-6-iodo-3-pentan-2-yl-1H-benzimidazole-2-thione
CID 66100129
3-(2-cyclopropylpropyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 113475610
3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-methyl-1H-imidazole-2-thione
CID 81339497
5-fluoro-6-iodo-3-(2-methylcyclopentyl)-1H-benzimidazole-2-thione
CID 66102335
3-[1-(3-chlorophenyl)ethyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 66102318
3-[1-(2-chlorophenyl)ethyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 66102124
3-(2-bicyclo[2.2.1]heptanyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592339
4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 53356779
5-fluoro-6-iodo-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-benzimidazole-2-thione
CID 66102328
1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,5-dimethylpyrrole
CID 98294882

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione?
The IUPAC name of 3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione (CID 66101897) is 3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione is CC(C1CC2CCC1C2)n1c(=S)[nH]c2cc(I)c(F)cc21.
What is the InChIKey of 3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione?
The InChIKey is IZKJFUFOMWTWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FIN2S/c1-8(11-5-9-2-3-10(11)4-9)20-15-6-12(17)13(18)7-14(15)19-16(20)21/h6-11H,2-5H2,1H3,(H,19,21).
What are the key properties of 3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione?
3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione has a molecular weight of 416.30 g/mol, XLogP of 5.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione is sourced from PubChem (CID 66101897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).