6-bromo-5-fluoro-3-[2-(2-methylphenyl)ethyl]-1H-benzimidazole-2-thione

C16H14BrFN2S — CID 79754728

IUPAC6-bromo-5-fluoro-3-[2-(2-methylphenyl)ethyl]-1H-benzimidazole-2-thione
SMILESCc1ccccc1CCn1c(=S)[nH]c2cc(Br)c(F)cc21
InChIInChI=1S/C16H14BrFN2S/c1-10-4-2-3-5-11(10)6-7-20-15-9-13(18)12(17)8-14(15)19-16(20)21/h2-5,8-9H,6-7H2,1H3,(H,19,21)
InChIKeyWNDFMOAHQQNMCH-UHFFFAOYSA-N
MW365.27 g/mol
LogP5.15
Rot. Bonds3

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

6-bromo-5-fluoro-3-[2-(2-methylphenyl)ethyl]-1H-benzimidazole-2-thione (PubChem CID 79754728) has the molecular formula C16H14BrFN2S and a molecular weight of 365.27 g/mol. Its IUPAC name is 6-bromo-5-fluoro-3-[2-(2-methylphenyl)ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-bromo-5-fluoro-3-[2-(2-methylphenyl)ethyl]-1H-benzimidazole-2-thione
PubChem CID79754728
Molecular FormulaC16H14BrFN2S
Molecular Weight365.27 g/mol
Exact Mass364.00
IUPAC Name6-bromo-5-fluoro-3-[2-(2-methylphenyl)ethyl]-1H-benzimidazole-2-thione
SMILESCc1ccccc1CCn1c(=S)[nH]c2cc(Br)c(F)cc21
InChIInChI=1S/C16H14BrFN2S/c1-10-4-2-3-5-11(10)6-7-20-15-9-13(18)12(17)8-14(15)19-16(20)21/h2-5,8-9H,6-7H2,1H3,(H,19,21)
InChIKeyWNDFMOAHQQNMCH-UHFFFAOYSA-N
XLogP5.15
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.27
LogP ≤ 55.15
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-bromo-5-fluoro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione
CID 66088395
6-chloro-5-fluoro-3-[2-(2-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
CID 66078623
6-bromo-3-[2-(diethylamino)ethyl]-5-fluoro-1H-benzimidazole-2-thione
CID 66088590
6-bromo-5-fluoro-3-[(3-methyl-4-pyridinyl)methyl]-1H-benzimidazole-2-thione
CID 114701134
6-bromo-5-fluoro-3-(7-methyloctyl)-1H-benzimidazole-2-thione
CID 107816859
1-[2-(2-methylphenyl)ethyl]-3H-imidazo[4,5-c]pyridine-2-thione
CID 79756408
5-bromo-6-fluoro-3-[2-(furan-2-yl)ethyl]-1H-benzimidazole-2-thione
CID 116737561
3-[2-(2-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
CID 29066010
6-bromo-3-[(2,5-difluorophenyl)methyl]-5-fluoro-1H-benzimidazole-2-thione
CID 66087836
6-bromo-3-[2-(dimethylamino)propyl]-5-fluoro-1H-benzimidazole-2-thione
CID 66088990
6-bromo-5-fluoro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione
CID 106184945
5-bromo-6-fluoro-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419471

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-fluoro-3-[2-(2-methylphenyl)ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 6-bromo-5-fluoro-3-[2-(2-methylphenyl)ethyl]-1H-benzimidazole-2-thione (CID 79754728) is 6-bromo-5-fluoro-3-[2-(2-methylphenyl)ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-bromo-5-fluoro-3-[2-(2-methylphenyl)ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 6-bromo-5-fluoro-3-[2-(2-methylphenyl)ethyl]-1H-benzimidazole-2-thione is Cc1ccccc1CCn1c(=S)[nH]c2cc(Br)c(F)cc21.
What is the InChIKey of 6-bromo-5-fluoro-3-[2-(2-methylphenyl)ethyl]-1H-benzimidazole-2-thione?
The InChIKey is WNDFMOAHQQNMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN2S/c1-10-4-2-3-5-11(10)6-7-20-15-9-13(18)12(17)8-14(15)19-16(20)21/h2-5,8-9H,6-7H2,1H3,(H,19,21).
What are the key properties of 6-bromo-5-fluoro-3-[2-(2-methylphenyl)ethyl]-1H-benzimidazole-2-thione?
6-bromo-5-fluoro-3-[2-(2-methylphenyl)ethyl]-1H-benzimidazole-2-thione has a molecular weight of 365.27 g/mol, XLogP of 5.15, 3 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-(2-methylphenyl)ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 79754728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).