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

C15H12BrFN2S — CID 103592038

IUPAC3-(2-bromo-4-methylphenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
SMILESCc1ccc(-n2c(=S)[nH]c3cc(F)c(C)cc32)c(Br)c1
InChIInChI=1S/C15H12BrFN2S/c1-8-3-4-13(10(16)5-8)19-14-6-9(2)11(17)7-12(14)18-15(19)20/h3-7H,1-2H3,(H,18,20)
InChIKeyFCEHLZGNOLFCAO-UHFFFAOYSA-N
MW351.24 g/mol
LogP5.21
Rot. Bonds1

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

3-(2-bromo-4-methylphenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione (PubChem CID 103592038) has the molecular formula C15H12BrFN2S and a molecular weight of 351.24 g/mol. Its IUPAC name is 3-(2-bromo-4-methylphenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(2-bromo-4-methylphenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
PubChem CID103592038
Molecular FormulaC15H12BrFN2S
Molecular Weight351.24 g/mol
Exact Mass349.99
IUPAC Name3-(2-bromo-4-methylphenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
SMILESCc1ccc(-n2c(=S)[nH]c3cc(F)c(C)cc32)c(Br)c1
InChIInChI=1S/C15H12BrFN2S/c1-8-3-4-13(10(16)5-8)19-14-6-9(2)11(17)7-12(14)18-15(19)20/h3-7H,1-2H3,(H,18,20)
InChIKeyFCEHLZGNOLFCAO-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

3-(3-bromo-2-methylphenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 107636769
3-(4-bromo-2,5-difluorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 107613783
6-fluoro-5-methyl-3-(2,3,4-trifluorophenyl)-1H-benzimidazole-2-thione
CID 103592032
3-(4-bromo-2-chlorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592084
6-fluoro-5-methyl-3-(2-methylphenyl)-1H-benzimidazole-2-thione
CID 103592074
6-bromo-3-(2,5-difluoro-4-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 103586540
3-(2-bromo-5-methylphenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
CID 82747308
5-bromo-6-fluoro-3-(5-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
CID 116737477
3-(3,4-difluorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592052
5-bromo-3-(2-bromophenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 116737482
3-(5-bromo-2-fluorophenyl)-6-methyl-1H-benzimidazole-2-thione
CID 43661116
3-bromo-4-(5-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
CID 107791580

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-methylphenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione?
The IUPAC name of 3-(2-bromo-4-methylphenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione (CID 103592038) is 3-(2-bromo-4-methylphenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(2-bromo-4-methylphenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(2-bromo-4-methylphenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione is Cc1ccc(-n2c(=S)[nH]c3cc(F)c(C)cc32)c(Br)c1.
What is the InChIKey of 3-(2-bromo-4-methylphenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione?
The InChIKey is FCEHLZGNOLFCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2S/c1-8-3-4-13(10(16)5-8)19-14-6-9(2)11(17)7-12(14)18-15(19)20/h3-7H,1-2H3,(H,18,20).
What are the key properties of 3-(2-bromo-4-methylphenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione?
3-(2-bromo-4-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-(2-bromo-4-methylphenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 103592038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).