3-(3-bromophenyl)-5,6-dimethoxy-1H-benzimidazole-2-thione

C15H13BrN2O2S — CID 83005896

IUPAC3-(3-bromophenyl)-5,6-dimethoxy-1H-benzimidazole-2-thione
SMILESCOc1cc2[nH]c(=S)n(-c3cccc(Br)c3)c2cc1OC
InChIInChI=1S/C15H13BrN2O2S/c1-19-13-7-11-12(8-14(13)20-2)18(15(21)17-11)10-5-3-4-9(16)6-10/h3-8H,1-2H3,(H,17,21)
InChIKeyDRXNMNVHOQEPHU-UHFFFAOYSA-N
MW365.25 g/mol
LogP4.47
Rot. Bonds3

About 3-(3-bromophenyl)-5,6-dimethoxy-1H-benzimidazole-2-thione

3-(3-bromophenyl)-5,6-dimethoxy-1H-benzimidazole-2-thione (PubChem CID 83005896) has the molecular formula C15H13BrN2O2S and a molecular weight of 365.25 g/mol. Its IUPAC name is 3-(3-bromophenyl)-5,6-dimethoxy-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(3-bromophenyl)-5,6-dimethoxy-1H-benzimidazole-2-thione
PubChem CID83005896
Molecular FormulaC15H13BrN2O2S
Molecular Weight365.25 g/mol
Exact Mass363.99
IUPAC Name3-(3-bromophenyl)-5,6-dimethoxy-1H-benzimidazole-2-thione
SMILESCOc1cc2[nH]c(=S)n(-c3cccc(Br)c3)c2cc1OC
InChIInChI=1S/C15H13BrN2O2S/c1-19-13-7-11-12(8-14(13)20-2)18(15(21)17-11)10-5-3-4-9(16)6-10/h3-8H,1-2H3,(H,17,21)
InChIKeyDRXNMNVHOQEPHU-UHFFFAOYSA-N
XLogP4.47
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.25
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(3-bromophenyl)-5,6-dimethoxy-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

5,6-dimethoxy-3-(3-methylphenyl)-1H-benzimidazole-2-thione
CID 83005907
3-(3-chlorophenyl)-5,6-dimethoxy-1H-benzimidazole-2-thione
CID 83005897
5,6-dimethoxy-3-(4-methylphenyl)-1H-benzimidazole-2-thione
CID 83005908
5-bromo-3-(3-bromophenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 116737423
6-fluoro-5-methoxy-3-phenyl-1H-benzimidazole-2-thione
CID 63598909
3-(2,6-dibromophenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
CID 107601269
5,6-dimethoxy-3-(1-methylpyrazol-4-yl)-1H-benzimidazole-2-thione
CID 83008124
6-bromo-3-[3-(dimethylamino)phenyl]-1H-benzimidazole-2-thione
CID 115378595
3-(3,4-dimethylphenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
CID 63599093
3-(4-bromo-3-methoxyphenyl)-6-chloro-5-fluoro-1H-benzimidazole-2-thione
CID 82859760
6-fluoro-5-methoxy-3-(4-methylphenyl)-1H-benzimidazole-2-thione
CID 63599629
3-(3,4-dimethoxyphenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 43660460

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-5,6-dimethoxy-1H-benzimidazole-2-thione?
The IUPAC name of 3-(3-bromophenyl)-5,6-dimethoxy-1H-benzimidazole-2-thione (CID 83005896) is 3-(3-bromophenyl)-5,6-dimethoxy-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(3-bromophenyl)-5,6-dimethoxy-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(3-bromophenyl)-5,6-dimethoxy-1H-benzimidazole-2-thione is COc1cc2[nH]c(=S)n(-c3cccc(Br)c3)c2cc1OC.
What is the InChIKey of 3-(3-bromophenyl)-5,6-dimethoxy-1H-benzimidazole-2-thione?
The InChIKey is DRXNMNVHOQEPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O2S/c1-19-13-7-11-12(8-14(13)20-2)18(15(21)17-11)10-5-3-4-9(16)6-10/h3-8H,1-2H3,(H,17,21).
What are the key properties of 3-(3-bromophenyl)-5,6-dimethoxy-1H-benzimidazole-2-thione?
3-(3-bromophenyl)-5,6-dimethoxy-1H-benzimidazole-2-thione has a molecular weight of 365.25 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-5,6-dimethoxy-1H-benzimidazole-2-thione is sourced from PubChem (CID 83005896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).