6-bromo-3-(2-ethoxyethyl)-1H-benzimidazole-2-thione

C11H13BrN2OS — CID 43661182

IUPAC6-bromo-3-(2-ethoxyethyl)-1H-benzimidazole-2-thione
SMILESCCOCCn1c(=S)[nH]c2cc(Br)ccc21
InChIInChI=1S/C11H13BrN2OS/c1-2-15-6-5-14-10-4-3-8(12)7-9(10)13-11(14)16/h3-4,7H,2,5-6H2,1H3,(H,13,16)
InChIKeyWDAXKEBODZIALX-UHFFFAOYSA-N
MW301.21 g/mol
LogP3.50
Rot. Bonds4

About 6-bromo-3-(2-ethoxyethyl)-1H-benzimidazole-2-thione

6-bromo-3-(2-ethoxyethyl)-1H-benzimidazole-2-thione (PubChem CID 43661182) has the molecular formula C11H13BrN2OS and a molecular weight of 301.21 g/mol. Its IUPAC name is 6-bromo-3-(2-ethoxyethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-bromo-3-(2-ethoxyethyl)-1H-benzimidazole-2-thione
PubChem CID43661182
Molecular FormulaC11H13BrN2OS
Molecular Weight301.21 g/mol
Exact Mass299.99
IUPAC Name6-bromo-3-(2-ethoxyethyl)-1H-benzimidazole-2-thione
SMILESCCOCCn1c(=S)[nH]c2cc(Br)ccc21
InChIInChI=1S/C11H13BrN2OS/c1-2-15-6-5-14-10-4-3-8(12)7-9(10)13-11(14)16/h3-4,7H,2,5-6H2,1H3,(H,13,16)
InChIKeyWDAXKEBODZIALX-UHFFFAOYSA-N
XLogP3.50
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.21
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-3-(3-ethoxypropyl)-1H-benzimidazole-2-thione
CID 65347273
2-[2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide
CID 106236013
6-bromo-3-pentyl-1H-benzimidazole-2-thione
CID 43659875
6-bromo-3-(3-pyrrolidin-1-ylpropyl)-1H-benzimidazole-2-thione
CID 62992183
6-bromo-3-[2-(4-methoxyphenyl)ethyl]-1H-benzimidazole-2-thione
CID 43659859
6-bromo-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione
CID 115520857
7-chloro-3-(2-ethoxyethyl)-1H-benzimidazole-2-thione
CID 104836286
6-bromo-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-2-thione
CID 113413013
6-bromo-3-(2-thiophen-3-ylethyl)-1H-benzimidazole-2-thione
CID 63546376
6-bromo-3-[(2-methylphenyl)methyl]-1H-benzimidazole-2-thione
CID 63546550
6-bromo-3-[(2-methoxyphenyl)methyl]-1H-benzimidazole-2-thione
CID 43659891
6-bromo-3-(3-ethylpentan-3-yl)-1H-benzimidazole-2-thione
CID 65038884

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(2-ethoxyethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-bromo-3-(2-ethoxyethyl)-1H-benzimidazole-2-thione (CID 43661182) is 6-bromo-3-(2-ethoxyethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-bromo-3-(2-ethoxyethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-bromo-3-(2-ethoxyethyl)-1H-benzimidazole-2-thione is CCOCCn1c(=S)[nH]c2cc(Br)ccc21.
What is the InChIKey of 6-bromo-3-(2-ethoxyethyl)-1H-benzimidazole-2-thione?
The InChIKey is WDAXKEBODZIALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2OS/c1-2-15-6-5-14-10-4-3-8(12)7-9(10)13-11(14)16/h3-4,7H,2,5-6H2,1H3,(H,13,16).
What are the key properties of 6-bromo-3-(2-ethoxyethyl)-1H-benzimidazole-2-thione?
6-bromo-3-(2-ethoxyethyl)-1H-benzimidazole-2-thione has a molecular weight of 301.21 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(2-ethoxyethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 43661182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).