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

C15H13BrN2OS — CID 43659891

IUPAC6-bromo-3-[(2-methoxyphenyl)methyl]-1H-benzimidazole-2-thione
SMILESCOc1ccccc1Cn1c(=S)[nH]c2cc(Br)ccc21
InChIInChI=1S/C15H13BrN2OS/c1-19-14-5-3-2-4-10(14)9-18-13-7-6-11(16)8-12(13)17-15(18)20/h2-8H,9H2,1H3,(H,17,20)
InChIKeyPJBYWMNCSHPVQQ-UHFFFAOYSA-N
MW349.25 g/mol
LogP4.52
Rot. Bonds3

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

6-bromo-3-[(2-methoxyphenyl)methyl]-1H-benzimidazole-2-thione (PubChem CID 43659891) has the molecular formula C15H13BrN2OS and a molecular weight of 349.25 g/mol. Its IUPAC name is 6-bromo-3-[(2-methoxyphenyl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-bromo-3-[(2-methoxyphenyl)methyl]-1H-benzimidazole-2-thione
PubChem CID43659891
Molecular FormulaC15H13BrN2OS
Molecular Weight349.25 g/mol
Exact Mass347.99
IUPAC Name6-bromo-3-[(2-methoxyphenyl)methyl]-1H-benzimidazole-2-thione
SMILESCOc1ccccc1Cn1c(=S)[nH]c2cc(Br)ccc21
InChIInChI=1S/C15H13BrN2OS/c1-19-14-5-3-2-4-10(14)9-18-13-7-6-11(16)8-12(13)17-15(18)20/h2-8H,9H2,1H3,(H,17,20)
InChIKeyPJBYWMNCSHPVQQ-UHFFFAOYSA-N
XLogP4.52
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-[(2-methylphenyl)methyl]-1H-benzimidazole-2-thione
CID 63546550
5-fluoro-3-[(2-methoxyphenyl)methyl]-1H-benzimidazole-2-thione
CID 62378537
3-[(2-bromophenyl)methyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
CID 63597685
6-bromo-3-[(4-methyl-3-pyridinyl)methyl]-1H-benzimidazole-2-thione
CID 114956795
7-chloro-3-[(2-methoxyphenyl)methyl]-1H-benzimidazole-2-thione
CID 104836128
3-[(2-bromophenyl)methyl]-6-fluoro-1H-benzimidazole-2-thione
CID 61414239
5-bromo-1-[(2-methoxyphenyl)methyl]benzimidazol-2-amine
CID 43661491
6-bromo-3-[2-(4-methoxyphenyl)ethyl]-1H-benzimidazole-2-thione
CID 43659859
6-bromo-3-[(3-chlorophenyl)methyl]-1H-benzimidazole-2-thione
CID 63546761
6-bromo-3-(2-ethoxyethyl)-1H-benzimidazole-2-thione
CID 43661182
6-bromo-3-[(4,5-dimethylthiophen-2-yl)methyl]-1H-benzimidazole-2-thione
CID 65245633
6-bromo-3-(2-methoxy-5-methylphenyl)-1H-benzimidazole-2-thione
CID 43660467

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(2-methoxyphenyl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 6-bromo-3-[(2-methoxyphenyl)methyl]-1H-benzimidazole-2-thione (CID 43659891) is 6-bromo-3-[(2-methoxyphenyl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-bromo-3-[(2-methoxyphenyl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 6-bromo-3-[(2-methoxyphenyl)methyl]-1H-benzimidazole-2-thione is COc1ccccc1Cn1c(=S)[nH]c2cc(Br)ccc21.
What is the InChIKey of 6-bromo-3-[(2-methoxyphenyl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is PJBYWMNCSHPVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2OS/c1-19-14-5-3-2-4-10(14)9-18-13-7-6-11(16)8-12(13)17-15(18)20/h2-8H,9H2,1H3,(H,17,20).
What are the key properties of 6-bromo-3-[(2-methoxyphenyl)methyl]-1H-benzimidazole-2-thione?
6-bromo-3-[(2-methoxyphenyl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 349.25 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(2-methoxyphenyl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 43659891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).