2-[2-(7-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide

C11H12FN3O2S — CID 112740670

IUPAC2-[2-(7-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide
SMILESNC(=O)COCCn1c(=S)[nH]c2cccc(F)c21
InChIInChI=1S/C11H12FN3O2S/c12-7-2-1-3-8-10(7)15(11(18)14-8)4-5-17-6-9(13)16/h1-3H,4-6H2,(H2,13,16)(H,14,18)
InChIKeyXBTUBDNSTXIXBV-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.34
Rot. Bonds5

About 2-[2-(7-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide

2-[2-(7-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide (PubChem CID 112740670) has the molecular formula C11H12FN3O2S and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-[2-(7-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide.

Molecular Properties

Compound Name2-[2-(7-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide
PubChem CID112740670
Molecular FormulaC11H12FN3O2S
Molecular Weight269.30 g/mol
Exact Mass269.06
IUPAC Name2-[2-(7-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide
SMILESNC(=O)COCCn1c(=S)[nH]c2cccc(F)c21
InChIInChI=1S/C11H12FN3O2S/c12-7-2-1-3-8-10(7)15(11(18)14-8)4-5-17-6-9(13)16/h1-3H,4-6H2,(H2,13,16)(H,14,18)
InChIKeyXBTUBDNSTXIXBV-UHFFFAOYSA-N
XLogP1.34
TPSA73.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.34
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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Related Compounds

2-[2-(6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide
CID 106236115
2-[2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide
CID 106236013
2-[2-(5,6-dichloro-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide
CID 106236090
2-[2-(4-ethoxy-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide
CID 106236037
2-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)acetamide
CID 43659819
4-chloro-3-(3-ethoxypropyl)-1H-benzimidazole-2-thione
CID 43660096
2-[2-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethoxy]acetamide
CID 106235797
4-methyl-3-octyl-1H-benzimidazole-2-thione
CID 115569099
3-[2-(2-methylprop-2-enoxy)ethyl]-1H-benzimidazole-2-thione
CID 114469084
ethyl 4-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate
CID 64580685
3-(2-but-3-enoxyethyl)-4,5-difluoro-1H-benzimidazole-2-thione
CID 106405784
2-(4-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)acetamide
CID 60789974

Frequently Asked Questions

What is the IUPAC name of 2-[2-(7-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide?
The IUPAC name of 2-[2-(7-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide (CID 112740670) is 2-[2-(7-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide.
What is the SMILES notation for 2-[2-(7-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide?
The canonical SMILES for 2-[2-(7-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide is NC(=O)COCCn1c(=S)[nH]c2cccc(F)c21.
What is the InChIKey of 2-[2-(7-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide?
The InChIKey is XBTUBDNSTXIXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O2S/c12-7-2-1-3-8-10(7)15(11(18)14-8)4-5-17-6-9(13)16/h1-3H,4-6H2,(H2,13,16)(H,14,18).
What are the key properties of 2-[2-(7-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide?
2-[2-(7-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide has a molecular weight of 269.30 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(7-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide is sourced from PubChem (CID 112740670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).