3-(3-bromo-2-methylphenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione

C15H12BrFN2S — CID 107636769

IUPAC3-(3-bromo-2-methylphenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
SMILESCc1cc2c(cc1F)[nH]c(=S)n2-c1cccc(Br)c1C
InChIInChI=1S/C15H12BrFN2S/c1-8-6-14-12(7-11(8)17)18-15(20)19(14)13-5-3-4-10(16)9(13)2/h3-7H,1-2H3,(H,18,20)
InChIKeyAKYQLNZBIVXAOB-UHFFFAOYSA-N
MW351.24 g/mol
LogP5.21
Rot. Bonds1

About 3-(3-bromo-2-methylphenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione

3-(3-bromo-2-methylphenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione (PubChem CID 107636769) has the molecular formula C15H12BrFN2S and a molecular weight of 351.24 g/mol. Its IUPAC name is 3-(3-bromo-2-methylphenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(3-bromo-2-methylphenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
PubChem CID107636769
Molecular FormulaC15H12BrFN2S
Molecular Weight351.24 g/mol
Exact Mass349.99
IUPAC Name3-(3-bromo-2-methylphenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
SMILESCc1cc2c(cc1F)[nH]c(=S)n2-c1cccc(Br)c1C
InChIInChI=1S/C15H12BrFN2S/c1-8-6-14-12(7-11(8)17)18-15(20)19(14)13-5-3-4-10(16)9(13)2/h3-7H,1-2H3,(H,18,20)
InChIKeyAKYQLNZBIVXAOB-UHFFFAOYSA-N
XLogP5.21
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.24
LogP ≤ 55.21
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-fluoro-5-methyl-3-(2-methylphenyl)-1H-benzimidazole-2-thione
CID 103592074
3-(2-bromo-4-methylphenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592038
6-bromo-3-(3-bromo-2-methylphenyl)-1H-benzimidazole-2-thione
CID 107636770
3-(4-bromo-2,5-difluorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 107613783
5-bromo-3-(2-bromophenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 116737482
3-(4-bromo-2-chlorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592084
6-fluoro-5-methyl-3-(2,3,4-trifluorophenyl)-1H-benzimidazole-2-thione
CID 103592032
5-bromo-6-fluoro-3-(2-fluorophenyl)-1H-benzimidazole-2-thione
CID 116737461
6-bromo-3-(2,5-difluoro-4-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 103586540
3-(2-bromophenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 66099949
5-bromo-6-fluoro-3-(5-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
CID 116737477
3-(3-chloro-2-methylphenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 66100339

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2-methylphenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione?
The IUPAC name of 3-(3-bromo-2-methylphenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione (CID 107636769) is 3-(3-bromo-2-methylphenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(3-bromo-2-methylphenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(3-bromo-2-methylphenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione is Cc1cc2c(cc1F)[nH]c(=S)n2-c1cccc(Br)c1C.
What is the InChIKey of 3-(3-bromo-2-methylphenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione?
The InChIKey is AKYQLNZBIVXAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2S/c1-8-6-14-12(7-11(8)17)18-15(20)19(14)13-5-3-4-10(16)9(13)2/h3-7H,1-2H3,(H,18,20).
What are the key properties of 3-(3-bromo-2-methylphenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione?
3-(3-bromo-2-methylphenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione has a molecular weight of 351.24 g/mol, XLogP of 5.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2-methylphenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 107636769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).