6-bromo-5-fluoro-3-[(2-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione

C14H16BrFN2S — CID 107419561

IUPAC6-bromo-5-fluoro-3-[(2-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione
SMILESCC1CCCC1Cn1c(=S)[nH]c2cc(Br)c(F)cc21
InChIInChI=1S/C14H16BrFN2S/c1-8-3-2-4-9(8)7-18-13-6-11(16)10(15)5-12(13)17-14(18)19/h5-6,8-9H,2-4,7H2,1H3,(H,17,19)
InChIKeyOYQABBDLTBYNCI-UHFFFAOYSA-N
MW343.27 g/mol
LogP5.04
Rot. Bonds2

About 6-bromo-5-fluoro-3-[(2-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione

6-bromo-5-fluoro-3-[(2-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione (PubChem CID 107419561) has the molecular formula C14H16BrFN2S and a molecular weight of 343.27 g/mol. Its IUPAC name is 6-bromo-5-fluoro-3-[(2-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-bromo-5-fluoro-3-[(2-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione
PubChem CID107419561
Molecular FormulaC14H16BrFN2S
Molecular Weight343.27 g/mol
Exact Mass342.02
IUPAC Name6-bromo-5-fluoro-3-[(2-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione
SMILESCC1CCCC1Cn1c(=S)[nH]c2cc(Br)c(F)cc21
InChIInChI=1S/C14H16BrFN2S/c1-8-3-2-4-9(8)7-18-13-6-11(16)10(15)5-12(13)17-14(18)19/h5-6,8-9H,2-4,7H2,1H3,(H,17,19)
InChIKeyOYQABBDLTBYNCI-UHFFFAOYSA-N
XLogP5.04
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.27
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-5-fluoro-3-[(2-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione
CID 107419570
6-bromo-3-(cyclopropylmethyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66088393
5-bromo-3-(cyclopentylmethyl)-6-fluoro-1H-benzimidazole-2-thione
CID 116737501
3-[(2-methylcyclopentyl)methyl]-6-(trifluoromethyl)-1H-benzimidazole-2-thione
CID 107419581
5-bromo-6-fluoro-3-[2-(3-methylcyclohexyl)ethyl]-1H-benzimidazole-2-thione
CID 116737745
5-bromo-3-[2-[cyclopentyl(methyl)amino]ethyl]-6-fluoro-1H-benzimidazole-2-thione
CID 116737718
6-bromo-5-fluoro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione
CID 106184945
6-bromo-5-fluoro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione
CID 66088395
5-bromo-6-fluoro-3-[2-(4-methylcyclohexyl)ethyl]-1H-benzimidazole-2-thione
CID 116737746
6-bromo-3-(3,4-dimethylcyclohexyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66087455
6-bromo-3-cyclohexyl-5-fluoro-1H-benzimidazole-2-thione
CID 66087816
6-bromo-3-[2-(diethylamino)ethyl]-5-fluoro-1H-benzimidazole-2-thione
CID 66088590

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-fluoro-3-[(2-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 6-bromo-5-fluoro-3-[(2-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione (CID 107419561) is 6-bromo-5-fluoro-3-[(2-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-bromo-5-fluoro-3-[(2-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 6-bromo-5-fluoro-3-[(2-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione is CC1CCCC1Cn1c(=S)[nH]c2cc(Br)c(F)cc21.
What is the InChIKey of 6-bromo-5-fluoro-3-[(2-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is OYQABBDLTBYNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2S/c1-8-3-2-4-9(8)7-18-13-6-11(16)10(15)5-12(13)17-14(18)19/h5-6,8-9H,2-4,7H2,1H3,(H,17,19).
What are the key properties of 6-bromo-5-fluoro-3-[(2-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione?
6-bromo-5-fluoro-3-[(2-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 343.27 g/mol, XLogP of 5.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-fluoro-3-[(2-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 107419561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).