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

C14H9Br2FN2OS — CID 66088419

IUPAC6-bromo-3-(2-bromo-5-methoxyphenyl)-5-fluoro-1H-benzimidazole-2-thione
SMILESCOc1ccc(Br)c(-n2c(=S)[nH]c3cc(Br)c(F)cc32)c1
InChIInChI=1S/C14H9Br2FN2OS/c1-20-7-2-3-8(15)12(4-7)19-13-6-10(17)9(16)5-11(13)18-14(19)21/h2-6H,1H3,(H,18,21)
InChIKeyLKMIHEFZSUQEPL-UHFFFAOYSA-N
MW432.11 g/mol
LogP5.36
Rot. Bonds2

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

6-bromo-3-(2-bromo-5-methoxyphenyl)-5-fluoro-1H-benzimidazole-2-thione (PubChem CID 66088419) has the molecular formula C14H9Br2FN2OS and a molecular weight of 432.11 g/mol. Its IUPAC name is 6-bromo-3-(2-bromo-5-methoxyphenyl)-5-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-bromo-3-(2-bromo-5-methoxyphenyl)-5-fluoro-1H-benzimidazole-2-thione
PubChem CID66088419
Molecular FormulaC14H9Br2FN2OS
Molecular Weight432.11 g/mol
Exact Mass429.88
IUPAC Name6-bromo-3-(2-bromo-5-methoxyphenyl)-5-fluoro-1H-benzimidazole-2-thione
SMILESCOc1ccc(Br)c(-n2c(=S)[nH]c3cc(Br)c(F)cc32)c1
InChIInChI=1S/C14H9Br2FN2OS/c1-20-7-2-3-8(15)12(4-7)19-13-6-10(17)9(16)5-11(13)18-14(19)21/h2-6H,1H3,(H,18,21)
InChIKeyLKMIHEFZSUQEPL-UHFFFAOYSA-N
XLogP5.36
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.11
LogP ≤ 55.36
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

6-bromo-3-(5-bromo-2-methoxyphenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66086281
3-(2-bromo-5-methoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714542
3-(2-bromo-5-methylphenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
CID 82747308
6-bromo-3-(2,5-difluoro-4-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 103586540
5-bromo-3-(2-bromophenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 116737482
6-bromo-3-(2-chloro-5-fluorophenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 107529212
6-bromo-3-(3-chloro-2-fluorophenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66087047
5-bromo-6-fluoro-3-(2-fluorophenyl)-1H-benzimidazole-2-thione
CID 116737461
6-bromo-3-(2,6-difluorophenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66088010
3-(2,5-difluoro-4-methylphenyl)-6-methoxy-1H-benzimidazole-2-thione
CID 103586537
6-bromo-3-(4-chlorophenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66086076
5-bromo-6-fluoro-3-(5-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
CID 116737477

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(2-bromo-5-methoxyphenyl)-5-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 6-bromo-3-(2-bromo-5-methoxyphenyl)-5-fluoro-1H-benzimidazole-2-thione (CID 66088419) is 6-bromo-3-(2-bromo-5-methoxyphenyl)-5-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-bromo-3-(2-bromo-5-methoxyphenyl)-5-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 6-bromo-3-(2-bromo-5-methoxyphenyl)-5-fluoro-1H-benzimidazole-2-thione is COc1ccc(Br)c(-n2c(=S)[nH]c3cc(Br)c(F)cc32)c1.
What is the InChIKey of 6-bromo-3-(2-bromo-5-methoxyphenyl)-5-fluoro-1H-benzimidazole-2-thione?
The InChIKey is LKMIHEFZSUQEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2FN2OS/c1-20-7-2-3-8(15)12(4-7)19-13-6-10(17)9(16)5-11(13)18-14(19)21/h2-6H,1H3,(H,18,21).
What are the key properties of 6-bromo-3-(2-bromo-5-methoxyphenyl)-5-fluoro-1H-benzimidazole-2-thione?
6-bromo-3-(2-bromo-5-methoxyphenyl)-5-fluoro-1H-benzimidazole-2-thione has a molecular weight of 432.11 g/mol, XLogP of 5.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(2-bromo-5-methoxyphenyl)-5-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 66088419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).