3-(4-bromo-3-methoxyphenyl)-6-chloro-5-fluoro-1H-benzimidazole-2-thione

C14H9BrClFN2OS — CID 82859760

IUPAC3-(4-bromo-3-methoxyphenyl)-6-chloro-5-fluoro-1H-benzimidazole-2-thione
SMILESCOc1cc(-n2c(=S)[nH]c3cc(Cl)c(F)cc32)ccc1Br
InChIInChI=1S/C14H9BrClFN2OS/c1-20-13-4-7(2-3-8(13)15)19-12-6-10(17)9(16)5-11(12)18-14(19)21/h2-6H,1H3,(H,18,21)
InChIKeyJOVAIVFHRFRZIN-UHFFFAOYSA-N
MW387.66 g/mol
LogP5.25
Rot. Bonds2

About 3-(4-bromo-3-methoxyphenyl)-6-chloro-5-fluoro-1H-benzimidazole-2-thione

3-(4-bromo-3-methoxyphenyl)-6-chloro-5-fluoro-1H-benzimidazole-2-thione (PubChem CID 82859760) has the molecular formula C14H9BrClFN2OS and a molecular weight of 387.66 g/mol. Its IUPAC name is 3-(4-bromo-3-methoxyphenyl)-6-chloro-5-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(4-bromo-3-methoxyphenyl)-6-chloro-5-fluoro-1H-benzimidazole-2-thione
PubChem CID82859760
Molecular FormulaC14H9BrClFN2OS
Molecular Weight387.66 g/mol
Exact Mass385.93
IUPAC Name3-(4-bromo-3-methoxyphenyl)-6-chloro-5-fluoro-1H-benzimidazole-2-thione
SMILESCOc1cc(-n2c(=S)[nH]c3cc(Cl)c(F)cc32)ccc1Br
InChIInChI=1S/C14H9BrClFN2OS/c1-20-13-4-7(2-3-8(13)15)19-12-6-10(17)9(16)5-11(12)18-14(19)21/h2-6H,1H3,(H,18,21)
InChIKeyJOVAIVFHRFRZIN-UHFFFAOYSA-N
XLogP5.25
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.66
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4-bromo-3-methoxyphenyl)-6-chloro-5-fluoro-1H-benzimidazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-chloro-3-(3-chloro-4-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66079408
6-chloro-5-fluoro-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione
CID 66079213
5-fluoro-3-(4-fluoro-3-methoxyphenyl)-6-iodo-1H-benzimidazole-2-thione
CID 114840171
6-bromo-3-(4-chlorophenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66086076
3-(4-bromo-3-chlorophenyl)-5-methoxy-1H-benzimidazole-2-thione
CID 107613867
3-(3,4-dimethylphenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
CID 63599093
6-chloro-5-fluoro-3-(3-iodophenyl)-1H-benzimidazole-2-thione
CID 66076885
3-(4-bromo-3-fluorophenyl)-5-chloro-1H-benzimidazole-2-thione
CID 115470149
5-fluoro-6-iodo-3-(4-methoxy-3-methylphenyl)-1H-benzimidazole-2-thione
CID 66099769
3-(3,4-dimethoxyphenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 43660460
6-fluoro-5-methoxy-3-(4-methylphenyl)-1H-benzimidazole-2-thione
CID 63599629
3-(3-bromo-4-methoxyphenyl)-5,7-difluoro-1H-benzimidazole-2-thione
CID 115508445

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methoxyphenyl)-6-chloro-5-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 3-(4-bromo-3-methoxyphenyl)-6-chloro-5-fluoro-1H-benzimidazole-2-thione (CID 82859760) is 3-(4-bromo-3-methoxyphenyl)-6-chloro-5-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(4-bromo-3-methoxyphenyl)-6-chloro-5-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(4-bromo-3-methoxyphenyl)-6-chloro-5-fluoro-1H-benzimidazole-2-thione is COc1cc(-n2c(=S)[nH]c3cc(Cl)c(F)cc32)ccc1Br.
What is the InChIKey of 3-(4-bromo-3-methoxyphenyl)-6-chloro-5-fluoro-1H-benzimidazole-2-thione?
The InChIKey is JOVAIVFHRFRZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClFN2OS/c1-20-13-4-7(2-3-8(13)15)19-12-6-10(17)9(16)5-11(12)18-14(19)21/h2-6H,1H3,(H,18,21).
What are the key properties of 3-(4-bromo-3-methoxyphenyl)-6-chloro-5-fluoro-1H-benzimidazole-2-thione?
3-(4-bromo-3-methoxyphenyl)-6-chloro-5-fluoro-1H-benzimidazole-2-thione has a molecular weight of 387.66 g/mol, XLogP of 5.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methoxyphenyl)-6-chloro-5-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 82859760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).