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

C14H9BrF2N2OS — CID 115508445

IUPAC3-(3-bromo-4-methoxyphenyl)-5,7-difluoro-1H-benzimidazole-2-thione
SMILESCOc1ccc(-n2c(=S)[nH]c3c(F)cc(F)cc32)cc1Br
InChIInChI=1S/C14H9BrF2N2OS/c1-20-12-3-2-8(6-9(12)15)19-11-5-7(16)4-10(17)13(11)18-14(19)21/h2-6H,1H3,(H,18,21)
InChIKeyFNOPBUYTJZDGJZ-UHFFFAOYSA-N
MW371.21 g/mol
LogP4.74
Rot. Bonds2

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

3-(3-bromo-4-methoxyphenyl)-5,7-difluoro-1H-benzimidazole-2-thione (PubChem CID 115508445) has the molecular formula C14H9BrF2N2OS and a molecular weight of 371.21 g/mol. Its IUPAC name is 3-(3-bromo-4-methoxyphenyl)-5,7-difluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(3-bromo-4-methoxyphenyl)-5,7-difluoro-1H-benzimidazole-2-thione
PubChem CID115508445
Molecular FormulaC14H9BrF2N2OS
Molecular Weight371.21 g/mol
Exact Mass369.96
IUPAC Name3-(3-bromo-4-methoxyphenyl)-5,7-difluoro-1H-benzimidazole-2-thione
SMILESCOc1ccc(-n2c(=S)[nH]c3c(F)cc(F)cc32)cc1Br
InChIInChI=1S/C14H9BrF2N2OS/c1-20-12-3-2-8(6-9(12)15)19-11-5-7(16)4-10(17)13(11)18-14(19)21/h2-6H,1H3,(H,18,21)
InChIKeyFNOPBUYTJZDGJZ-UHFFFAOYSA-N
XLogP4.74
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.21
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromo-3-methylphenyl)-5,7-difluoro-1H-benzimidazole-2-thione
CID 115508119
3-(3,5-dichloro-4-fluorophenyl)-5,7-difluoro-1H-benzimidazole-2-thione
CID 107575814
3-(4-bromo-3-chlorophenyl)-7-methoxy-1H-benzimidazole-2-thione
CID 107613887
3-(3,4-dimethoxyphenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 43660460
3-(4-bromo-3-methoxyphenyl)-6-chloro-5-fluoro-1H-benzimidazole-2-thione
CID 82859760
3-(2,6-dichlorophenyl)-5,7-difluoro-1H-benzimidazole-2-thione
CID 115508442
5,7-difluoro-3-(3-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
CID 115508287
1-(3-bromo-4-methoxyphenyl)-5-chloro-6-fluorobenzimidazol-2-amine
CID 66077160
3-(3-bromo-4-methoxyphenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321988
3-(3-bromo-4-methoxyphenyl)-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 81137985
6-bromo-3-(4-chlorophenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66086076
6-fluoro-5-methoxy-3-(4-methylphenyl)-1H-benzimidazole-2-thione
CID 63599629

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methoxyphenyl)-5,7-difluoro-1H-benzimidazole-2-thione?
The IUPAC name of 3-(3-bromo-4-methoxyphenyl)-5,7-difluoro-1H-benzimidazole-2-thione (CID 115508445) is 3-(3-bromo-4-methoxyphenyl)-5,7-difluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(3-bromo-4-methoxyphenyl)-5,7-difluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(3-bromo-4-methoxyphenyl)-5,7-difluoro-1H-benzimidazole-2-thione is COc1ccc(-n2c(=S)[nH]c3c(F)cc(F)cc32)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methoxyphenyl)-5,7-difluoro-1H-benzimidazole-2-thione?
The InChIKey is FNOPBUYTJZDGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF2N2OS/c1-20-12-3-2-8(6-9(12)15)19-11-5-7(16)4-10(17)13(11)18-14(19)21/h2-6H,1H3,(H,18,21).
What are the key properties of 3-(3-bromo-4-methoxyphenyl)-5,7-difluoro-1H-benzimidazole-2-thione?
3-(3-bromo-4-methoxyphenyl)-5,7-difluoro-1H-benzimidazole-2-thione has a molecular weight of 371.21 g/mol, XLogP of 4.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methoxyphenyl)-5,7-difluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 115508445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).