6-bromo-3-(2,5-difluoro-4-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione

C14H8BrF3N2S — CID 103586540

IUPAC6-bromo-3-(2,5-difluoro-4-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione
SMILESCc1cc(F)c(-n2c(=S)[nH]c3cc(Br)c(F)cc32)cc1F
InChIInChI=1S/C14H8BrF3N2S/c1-6-2-10(18)12(4-8(6)16)20-13-5-9(17)7(15)3-11(13)19-14(20)21/h2-5H,1H3,(H,19,21)
InChIKeyPXTVGAZPASBPED-UHFFFAOYSA-N
MW373.20 g/mol
LogP5.18
Rot. Bonds1

About 6-bromo-3-(2,5-difluoro-4-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione

6-bromo-3-(2,5-difluoro-4-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione (PubChem CID 103586540) has the molecular formula C14H8BrF3N2S and a molecular weight of 373.20 g/mol. Its IUPAC name is 6-bromo-3-(2,5-difluoro-4-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-bromo-3-(2,5-difluoro-4-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione
PubChem CID103586540
Molecular FormulaC14H8BrF3N2S
Molecular Weight373.20 g/mol
Exact Mass371.95
IUPAC Name6-bromo-3-(2,5-difluoro-4-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione
SMILESCc1cc(F)c(-n2c(=S)[nH]c3cc(Br)c(F)cc32)cc1F
InChIInChI=1S/C14H8BrF3N2S/c1-6-2-10(18)12(4-8(6)16)20-13-5-9(17)7(15)3-11(13)19-14(20)21/h2-5H,1H3,(H,19,21)
InChIKeyPXTVGAZPASBPED-UHFFFAOYSA-N
XLogP5.18
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.20
LogP ≤ 55.18
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

3-(4-bromo-2,5-difluorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 107613783
3-(2,5-difluoro-4-methylphenyl)-6-methoxy-1H-benzimidazole-2-thione
CID 103586537
3-(4-bromo-2,5-difluorophenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 107613775
3-(3-bromo-2-methylphenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 107636769
3-(2-bromo-4-methylphenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592038
5-bromo-6-fluoro-3-(5-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
CID 116737477
6-bromo-3-(5-bromo-2-methoxyphenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66086281
6-bromo-3-(2-bromo-5-methoxyphenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66088419
3-(4-bromo-2-chlorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592084
6-bromo-3-(2-chloro-5-fluorophenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 107529212
6-bromo-3-(3-chloro-2-fluorophenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66087047
5-bromo-6-fluoro-3-(2-fluorophenyl)-1H-benzimidazole-2-thione
CID 116737461

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(2,5-difluoro-4-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 6-bromo-3-(2,5-difluoro-4-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione (CID 103586540) is 6-bromo-3-(2,5-difluoro-4-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-bromo-3-(2,5-difluoro-4-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 6-bromo-3-(2,5-difluoro-4-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione is Cc1cc(F)c(-n2c(=S)[nH]c3cc(Br)c(F)cc32)cc1F.
What is the InChIKey of 6-bromo-3-(2,5-difluoro-4-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione?
The InChIKey is PXTVGAZPASBPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrF3N2S/c1-6-2-10(18)12(4-8(6)16)20-13-5-9(17)7(15)3-11(13)19-14(20)21/h2-5H,1H3,(H,19,21).
What are the key properties of 6-bromo-3-(2,5-difluoro-4-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione?
6-bromo-3-(2,5-difluoro-4-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione has a molecular weight of 373.20 g/mol, XLogP of 5.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(2,5-difluoro-4-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 103586540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).