5-fluoro-6-iodo-3-(2-methylcyclopentyl)-1H-benzimidazole-2-thione

C13H14FIN2S — CID 66102335

IUPAC5-fluoro-6-iodo-3-(2-methylcyclopentyl)-1H-benzimidazole-2-thione
SMILESCC1CCCC1n1c(=S)[nH]c2cc(I)c(F)cc21
InChIInChI=1S/C13H14FIN2S/c1-7-3-2-4-11(7)17-12-5-8(14)9(15)6-10(12)16-13(17)18/h5-7,11H,2-4H2,1H3,(H,16,18)
InChIKeyNHNOMYDBOSPZTQ-UHFFFAOYSA-N
MW376.24 g/mol
LogP4.80
Rot. Bonds1

About 5-fluoro-6-iodo-3-(2-methylcyclopentyl)-1H-benzimidazole-2-thione

5-fluoro-6-iodo-3-(2-methylcyclopentyl)-1H-benzimidazole-2-thione (PubChem CID 66102335) has the molecular formula C13H14FIN2S and a molecular weight of 376.24 g/mol. Its IUPAC name is 5-fluoro-6-iodo-3-(2-methylcyclopentyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-fluoro-6-iodo-3-(2-methylcyclopentyl)-1H-benzimidazole-2-thione
PubChem CID66102335
Molecular FormulaC13H14FIN2S
Molecular Weight376.24 g/mol
Exact Mass375.99
IUPAC Name5-fluoro-6-iodo-3-(2-methylcyclopentyl)-1H-benzimidazole-2-thione
SMILESCC1CCCC1n1c(=S)[nH]c2cc(I)c(F)cc21
InChIInChI=1S/C13H14FIN2S/c1-7-3-2-4-11(7)17-12-5-8(14)9(15)6-10(12)16-13(17)18/h5-7,11H,2-4H2,1H3,(H,16,18)
InChIKeyNHNOMYDBOSPZTQ-UHFFFAOYSA-N
XLogP4.80
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.24
LogP ≤ 54.80
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

5-fluoro-6-iodo-3-(2-methoxycyclopentyl)-1H-benzimidazole-2-thione
CID 66100170
5-chloro-3-(2-methylcyclopentyl)-1H-benzimidazole-2-thione
CID 113316105
6-bromo-3-(2-methylcyclopentyl)-1H-benzimidazole-2-thione
CID 63547485
3-(2,4-dimethylcyclohexyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592327
6-chloro-3-cyclobutyl-5-fluoro-1H-benzimidazole-2-thione
CID 66078664
6-fluoro-5-methyl-3-(3-methylcyclohexyl)-1H-benzimidazole-2-thione
CID 103592088
3-(2-cyclopropylpropyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 113475610
3-(2-bicyclo[2.2.1]heptanyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592339
5-bromo-3-(2,2-dimethylcyclopentyl)-6-fluoro-1H-benzimidazole-2-thione
CID 116737806
5-bromo-3-(2,3-dimethylcyclohexyl)-1H-benzimidazole-2-thione
CID 65347320
3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 66101897
6-bromo-3-(3,4-dimethylcyclohexyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66087455

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-iodo-3-(2-methylcyclopentyl)-1H-benzimidazole-2-thione?
The IUPAC name of 5-fluoro-6-iodo-3-(2-methylcyclopentyl)-1H-benzimidazole-2-thione (CID 66102335) is 5-fluoro-6-iodo-3-(2-methylcyclopentyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-fluoro-6-iodo-3-(2-methylcyclopentyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 5-fluoro-6-iodo-3-(2-methylcyclopentyl)-1H-benzimidazole-2-thione is CC1CCCC1n1c(=S)[nH]c2cc(I)c(F)cc21.
What is the InChIKey of 5-fluoro-6-iodo-3-(2-methylcyclopentyl)-1H-benzimidazole-2-thione?
The InChIKey is NHNOMYDBOSPZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FIN2S/c1-7-3-2-4-11(7)17-12-5-8(14)9(15)6-10(12)16-13(17)18/h5-7,11H,2-4H2,1H3,(H,16,18).
What are the key properties of 5-fluoro-6-iodo-3-(2-methylcyclopentyl)-1H-benzimidazole-2-thione?
5-fluoro-6-iodo-3-(2-methylcyclopentyl)-1H-benzimidazole-2-thione has a molecular weight of 376.24 g/mol, XLogP of 4.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-iodo-3-(2-methylcyclopentyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 66102335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).