3-(4-bromo-3,5-dimethylphenyl)-5-fluoro-1H-benzimidazole-2-thione

C15H12BrFN2S — CID 107575785

IUPAC3-(4-bromo-3,5-dimethylphenyl)-5-fluoro-1H-benzimidazole-2-thione
SMILESCc1cc(-n2c(=S)[nH]c3ccc(F)cc32)cc(C)c1Br
InChIInChI=1S/C15H12BrFN2S/c1-8-5-11(6-9(2)14(8)16)19-13-7-10(17)3-4-12(13)18-15(19)20/h3-7H,1-2H3,(H,18,20)
InChIKeyBPTAIKWFQQVHIY-UHFFFAOYSA-N
MW351.24 g/mol
LogP5.21
Rot. Bonds1

About 3-(4-bromo-3,5-dimethylphenyl)-5-fluoro-1H-benzimidazole-2-thione

3-(4-bromo-3,5-dimethylphenyl)-5-fluoro-1H-benzimidazole-2-thione (PubChem CID 107575785) has the molecular formula C15H12BrFN2S and a molecular weight of 351.24 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylphenyl)-5-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylphenyl)-5-fluoro-1H-benzimidazole-2-thione
PubChem CID107575785
Molecular FormulaC15H12BrFN2S
Molecular Weight351.24 g/mol
Exact Mass349.99
IUPAC Name3-(4-bromo-3,5-dimethylphenyl)-5-fluoro-1H-benzimidazole-2-thione
SMILESCc1cc(-n2c(=S)[nH]c3ccc(F)cc32)cc(C)c1Br
InChIInChI=1S/C15H12BrFN2S/c1-8-5-11(6-9(2)14(8)16)19-13-7-10(17)3-4-12(13)18-15(19)20/h3-7H,1-2H3,(H,18,20)
InChIKeyBPTAIKWFQQVHIY-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-(4-bromo-3-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 63545824
3-(4-bromo-3,5-dimethylphenyl)-5-methyl-1H-benzimidazole-2-thione
CID 107575757
3-(4-bromo-3,5-dimethylphenyl)-1H-benzimidazole-2-thione
CID 107575750
5-bromo-3-(4-bromo-3-methylphenyl)-1H-benzimidazole-2-thione
CID 65347276
3-(4-bromophenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 43660811
5-fluoro-3-[3-(methoxymethyl)phenyl]-1H-benzimidazole-2-thione
CID 62378212
3-(4-bromo-3,5-dimethylphenyl)-7-methoxy-1H-benzimidazole-2-thione
CID 107575784
5-bromo-6-fluoro-3-(5-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
CID 116737477
4-bromo-2-(6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
CID 107799527
3-(4-fluorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714223
6-bromo-3-(4-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
CID 43660688
3-(4-bromo-3-methylphenyl)-5,7-difluoro-1H-benzimidazole-2-thione
CID 115508119

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylphenyl)-5-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 3-(4-bromo-3,5-dimethylphenyl)-5-fluoro-1H-benzimidazole-2-thione (CID 107575785) is 3-(4-bromo-3,5-dimethylphenyl)-5-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylphenyl)-5-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(4-bromo-3,5-dimethylphenyl)-5-fluoro-1H-benzimidazole-2-thione is Cc1cc(-n2c(=S)[nH]c3ccc(F)cc32)cc(C)c1Br.
What is the InChIKey of 3-(4-bromo-3,5-dimethylphenyl)-5-fluoro-1H-benzimidazole-2-thione?
The InChIKey is BPTAIKWFQQVHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2S/c1-8-5-11(6-9(2)14(8)16)19-13-7-10(17)3-4-12(13)18-15(19)20/h3-7H,1-2H3,(H,18,20).
What are the key properties of 3-(4-bromo-3,5-dimethylphenyl)-5-fluoro-1H-benzimidazole-2-thione?
3-(4-bromo-3,5-dimethylphenyl)-5-fluoro-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-(4-bromo-3,5-dimethylphenyl)-5-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 107575785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).