3-(4-bromo-3-methylphenyl)-5,7-difluoro-1H-benzimidazole-2-thione

C14H9BrF2N2S — CID 115508119

IUPAC3-(4-bromo-3-methylphenyl)-5,7-difluoro-1H-benzimidazole-2-thione
SMILESCc1cc(-n2c(=S)[nH]c3c(F)cc(F)cc32)ccc1Br
InChIInChI=1S/C14H9BrF2N2S/c1-7-4-9(2-3-10(7)15)19-12-6-8(16)5-11(17)13(12)18-14(19)20/h2-6H,1H3,(H,18,20)
InChIKeyTYPHCLBMVCUJTE-UHFFFAOYSA-N
MW355.21 g/mol
LogP5.04
Rot. Bonds1

About 3-(4-bromo-3-methylphenyl)-5,7-difluoro-1H-benzimidazole-2-thione

3-(4-bromo-3-methylphenyl)-5,7-difluoro-1H-benzimidazole-2-thione (PubChem CID 115508119) has the molecular formula C14H9BrF2N2S and a molecular weight of 355.21 g/mol. Its IUPAC name is 3-(4-bromo-3-methylphenyl)-5,7-difluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(4-bromo-3-methylphenyl)-5,7-difluoro-1H-benzimidazole-2-thione
PubChem CID115508119
Molecular FormulaC14H9BrF2N2S
Molecular Weight355.21 g/mol
Exact Mass353.96
IUPAC Name3-(4-bromo-3-methylphenyl)-5,7-difluoro-1H-benzimidazole-2-thione
SMILESCc1cc(-n2c(=S)[nH]c3c(F)cc(F)cc32)ccc1Br
InChIInChI=1S/C14H9BrF2N2S/c1-7-4-9(2-3-10(7)15)19-12-6-8(16)5-11(17)13(12)18-14(19)20/h2-6H,1H3,(H,18,20)
InChIKeyTYPHCLBMVCUJTE-UHFFFAOYSA-N
XLogP5.04
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.21
LogP ≤ 55.04
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-4-methoxyphenyl)-5,7-difluoro-1H-benzimidazole-2-thione
CID 115508445
3-(4-bromo-3-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 63545824
3-(3,5-dichloro-4-fluorophenyl)-5,7-difluoro-1H-benzimidazole-2-thione
CID 107575814
7-fluoro-3-(4-fluoro-3-methylphenyl)-1H-benzimidazole-2-thione
CID 63546579
5-bromo-3-(4-bromo-3-methylphenyl)-1H-benzimidazole-2-thione
CID 65347276
5,7-difluoro-3-(3-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
CID 115508287
3-(2,6-dichlorophenyl)-5,7-difluoro-1H-benzimidazole-2-thione
CID 115508442
3-(4-bromo-3-fluorophenyl)-5-chloro-1H-benzimidazole-2-thione
CID 115470149
3-(4-bromo-3,5-dimethylphenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 107575785
3-(4-bromo-3-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551632
6-bromo-3-(4-bromo-3-fluorophenyl)-1H-benzimidazole-2-thione
CID 65436979
4-(4-bromo-3-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 62898020

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methylphenyl)-5,7-difluoro-1H-benzimidazole-2-thione?
The IUPAC name of 3-(4-bromo-3-methylphenyl)-5,7-difluoro-1H-benzimidazole-2-thione (CID 115508119) is 3-(4-bromo-3-methylphenyl)-5,7-difluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(4-bromo-3-methylphenyl)-5,7-difluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(4-bromo-3-methylphenyl)-5,7-difluoro-1H-benzimidazole-2-thione is Cc1cc(-n2c(=S)[nH]c3c(F)cc(F)cc32)ccc1Br.
What is the InChIKey of 3-(4-bromo-3-methylphenyl)-5,7-difluoro-1H-benzimidazole-2-thione?
The InChIKey is TYPHCLBMVCUJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF2N2S/c1-7-4-9(2-3-10(7)15)19-12-6-8(16)5-11(17)13(12)18-14(19)20/h2-6H,1H3,(H,18,20).
What are the key properties of 3-(4-bromo-3-methylphenyl)-5,7-difluoro-1H-benzimidazole-2-thione?
3-(4-bromo-3-methylphenyl)-5,7-difluoro-1H-benzimidazole-2-thione has a molecular weight of 355.21 g/mol, XLogP of 5.04, 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-methylphenyl)-5,7-difluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 115508119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).