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

C15H12BrFN2OS — CID 82747308

IUPAC3-(2-bromo-5-methylphenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
SMILESCOc1cc2c(cc1F)[nH]c(=S)n2-c1cc(C)ccc1Br
InChIInChI=1S/C15H12BrFN2OS/c1-8-3-4-9(16)12(5-8)19-13-7-14(20-2)10(17)6-11(13)18-15(19)21/h3-7H,1-2H3,(H,18,21)
InChIKeyVWJRSXHHMSQSRW-UHFFFAOYSA-N
MW367.24 g/mol
LogP4.91
Rot. Bonds2

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

3-(2-bromo-5-methylphenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione (PubChem CID 82747308) has the molecular formula C15H12BrFN2OS and a molecular weight of 367.24 g/mol. Its IUPAC name is 3-(2-bromo-5-methylphenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(2-bromo-5-methylphenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
PubChem CID82747308
Molecular FormulaC15H12BrFN2OS
Molecular Weight367.24 g/mol
Exact Mass365.98
IUPAC Name3-(2-bromo-5-methylphenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
SMILESCOc1cc2c(cc1F)[nH]c(=S)n2-c1cc(C)ccc1Br
InChIInChI=1S/C15H12BrFN2OS/c1-8-3-4-9(16)12(5-8)19-13-7-14(20-2)10(17)6-11(13)18-15(19)21/h3-7H,1-2H3,(H,18,21)
InChIKeyVWJRSXHHMSQSRW-UHFFFAOYSA-N
XLogP4.91
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.24
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2-bromo-5-methylphenyl)-6-fluoro-5-methoxy-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

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-methylphenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione?
The IUPAC name of 3-(2-bromo-5-methylphenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione (CID 82747308) is 3-(2-bromo-5-methylphenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(2-bromo-5-methylphenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(2-bromo-5-methylphenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione is COc1cc2c(cc1F)[nH]c(=S)n2-c1cc(C)ccc1Br.
What is the InChIKey of 3-(2-bromo-5-methylphenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione?
The InChIKey is VWJRSXHHMSQSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2OS/c1-8-3-4-9(16)12(5-8)19-13-7-14(20-2)10(17)6-11(13)18-15(19)21/h3-7H,1-2H3,(H,18,21).
What are the key properties of 3-(2-bromo-5-methylphenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione?
3-(2-bromo-5-methylphenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione has a molecular weight of 367.24 g/mol, XLogP of 4.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-methylphenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione is sourced from PubChem (CID 82747308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).