2-[2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide

C11H12BrN3O2S — CID 106236013

IUPAC2-[2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide
SMILESNC(=O)COCCn1c(=S)[nH]c2cc(Br)ccc21
InChIInChI=1S/C11H12BrN3O2S/c12-7-1-2-9-8(5-7)14-11(18)15(9)3-4-17-6-10(13)16/h1-2,5H,3-4,6H2,(H2,13,16)(H,14,18)
InChIKeyFVWXHKWRXSYKSZ-UHFFFAOYSA-N
MW330.21 g/mol
LogP1.96
Rot. Bonds5

About 2-[2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide

2-[2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide (PubChem CID 106236013) has the molecular formula C11H12BrN3O2S and a molecular weight of 330.21 g/mol. Its IUPAC name is 2-[2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide.

Molecular Properties

Compound Name2-[2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide
PubChem CID106236013
Molecular FormulaC11H12BrN3O2S
Molecular Weight330.21 g/mol
Exact Mass328.98
IUPAC Name2-[2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide
SMILESNC(=O)COCCn1c(=S)[nH]c2cc(Br)ccc21
InChIInChI=1S/C11H12BrN3O2S/c12-7-1-2-9-8(5-7)14-11(18)15(9)3-4-17-6-10(13)16/h1-2,5H,3-4,6H2,(H2,13,16)(H,14,18)
InChIKeyFVWXHKWRXSYKSZ-UHFFFAOYSA-N
XLogP1.96
TPSA73.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide?
The IUPAC name of 2-[2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide (CID 106236013) is 2-[2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide.
What is the SMILES notation for 2-[2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide?
The canonical SMILES for 2-[2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide is NC(=O)COCCn1c(=S)[nH]c2cc(Br)ccc21.
What is the InChIKey of 2-[2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide?
The InChIKey is FVWXHKWRXSYKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O2S/c12-7-1-2-9-8(5-7)14-11(18)15(9)3-4-17-6-10(13)16/h1-2,5H,3-4,6H2,(H2,13,16)(H,14,18).
What are the key properties of 2-[2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide?
2-[2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide has a molecular weight of 330.21 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide is sourced from PubChem (CID 106236013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).