6-bromo-3-[(2-methylphenyl)methyl]-1H-benzimidazole-2-thione

C15H13BrN2S — CID 63546550

IUPAC6-bromo-3-[(2-methylphenyl)methyl]-1H-benzimidazole-2-thione
SMILESCc1ccccc1Cn1c(=S)[nH]c2cc(Br)ccc21
InChIInChI=1S/C15H13BrN2S/c1-10-4-2-3-5-11(10)9-18-14-7-6-12(16)8-13(14)17-15(18)19/h2-8H,9H2,1H3,(H,17,19)
InChIKeyDWFWDMUMSZKLFF-UHFFFAOYSA-N
MW333.25 g/mol
LogP4.82
Rot. Bonds2

About 6-bromo-3-[(2-methylphenyl)methyl]-1H-benzimidazole-2-thione

6-bromo-3-[(2-methylphenyl)methyl]-1H-benzimidazole-2-thione (PubChem CID 63546550) has the molecular formula C15H13BrN2S and a molecular weight of 333.25 g/mol. Its IUPAC name is 6-bromo-3-[(2-methylphenyl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-bromo-3-[(2-methylphenyl)methyl]-1H-benzimidazole-2-thione
PubChem CID63546550
Molecular FormulaC15H13BrN2S
Molecular Weight333.25 g/mol
Exact Mass332.00
IUPAC Name6-bromo-3-[(2-methylphenyl)methyl]-1H-benzimidazole-2-thione
SMILESCc1ccccc1Cn1c(=S)[nH]c2cc(Br)ccc21
InChIInChI=1S/C15H13BrN2S/c1-10-4-2-3-5-11(10)9-18-14-7-6-12(16)8-13(14)17-15(18)19/h2-8H,9H2,1H3,(H,17,19)
InChIKeyDWFWDMUMSZKLFF-UHFFFAOYSA-N
XLogP4.82
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-bromo-3-[(2-methylphenyl)methyl]-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-bromo-3-[(2-methoxyphenyl)methyl]-1H-benzimidazole-2-thione
CID 43659891
6-bromo-3-[(4-methyl-3-pyridinyl)methyl]-1H-benzimidazole-2-thione
CID 114956795
6-bromo-3-[(4,5-dimethylthiophen-2-yl)methyl]-1H-benzimidazole-2-thione
CID 65245633
3-[(2-bromophenyl)methyl]-6-fluoro-1H-benzimidazole-2-thione
CID 61414239
2-(3-fluorophenyl)-1-[1-[(2-methylphenyl)methyl]-2-sulfanylidene-3H-benzimidazol-5-yl]ethanone
CID 164981448
2,7-dibromo-9-[(2-methylphenyl)methyl]carbazole
CID 134294519
6-bromo-3-[(3-chlorophenyl)methyl]-1H-benzimidazole-2-thione
CID 63546761
6-bromo-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione
CID 79242602
6-bromo-3-pentyl-1H-benzimidazole-2-thione
CID 43659875
6-chloro-3-[(2-chlorophenyl)methyl]-1H-benzimidazole-2-thione
CID 43659246
6-bromo-3-(2-ethoxyethyl)-1H-benzimidazole-2-thione
CID 43661182
6-bromo-5-fluoro-3-[2-(2-methylphenyl)ethyl]-1H-benzimidazole-2-thione
CID 79754728

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(2-methylphenyl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 6-bromo-3-[(2-methylphenyl)methyl]-1H-benzimidazole-2-thione (CID 63546550) is 6-bromo-3-[(2-methylphenyl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-bromo-3-[(2-methylphenyl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 6-bromo-3-[(2-methylphenyl)methyl]-1H-benzimidazole-2-thione is Cc1ccccc1Cn1c(=S)[nH]c2cc(Br)ccc21.
What is the InChIKey of 6-bromo-3-[(2-methylphenyl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is DWFWDMUMSZKLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2S/c1-10-4-2-3-5-11(10)9-18-14-7-6-12(16)8-13(14)17-15(18)19/h2-8H,9H2,1H3,(H,17,19).
What are the key properties of 6-bromo-3-[(2-methylphenyl)methyl]-1H-benzimidazole-2-thione?
6-bromo-3-[(2-methylphenyl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 333.25 g/mol, XLogP of 4.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(2-methylphenyl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 63546550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).