3-[(2-bromophenyl)methyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione

C15H12BrFN2OS — CID 63597685

IUPAC3-[(2-bromophenyl)methyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
SMILESCOc1cc2c(cc1F)[nH]c(=S)n2Cc1ccccc1Br
InChIInChI=1S/C15H12BrFN2OS/c1-20-14-7-13-12(6-11(14)17)18-15(21)19(13)8-9-4-2-3-5-10(9)16/h2-7H,8H2,1H3,(H,18,21)
InChIKeyZZGOZDQSIGNSGY-UHFFFAOYSA-N
MW367.24 g/mol
LogP4.66
Rot. Bonds3

About 3-[(2-bromophenyl)methyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione

3-[(2-bromophenyl)methyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione (PubChem CID 63597685) has the molecular formula C15H12BrFN2OS and a molecular weight of 367.24 g/mol. Its IUPAC name is 3-[(2-bromophenyl)methyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[(2-bromophenyl)methyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
PubChem CID63597685
Molecular FormulaC15H12BrFN2OS
Molecular Weight367.24 g/mol
Exact Mass365.98
IUPAC Name3-[(2-bromophenyl)methyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
SMILESCOc1cc2c(cc1F)[nH]c(=S)n2Cc1ccccc1Br
InChIInChI=1S/C15H12BrFN2OS/c1-20-14-7-13-12(6-11(14)17)18-15(21)19(13)8-9-4-2-3-5-10(9)16/h2-7H,8H2,1H3,(H,18,21)
InChIKeyZZGOZDQSIGNSGY-UHFFFAOYSA-N
XLogP4.66
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.24
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(2-bromophenyl)methyl]-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-bromophenyl)methyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione?
The IUPAC name of 3-[(2-bromophenyl)methyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione (CID 63597685) is 3-[(2-bromophenyl)methyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[(2-bromophenyl)methyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[(2-bromophenyl)methyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione is COc1cc2c(cc1F)[nH]c(=S)n2Cc1ccccc1Br.
What is the InChIKey of 3-[(2-bromophenyl)methyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione?
The InChIKey is ZZGOZDQSIGNSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2OS/c1-20-14-7-13-12(6-11(14)17)18-15(21)19(13)8-9-4-2-3-5-10(9)16/h2-7H,8H2,1H3,(H,18,21).
What are the key properties of 3-[(2-bromophenyl)methyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione?
3-[(2-bromophenyl)methyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione has a molecular weight of 367.24 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromophenyl)methyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione is sourced from PubChem (CID 63597685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).