2-[2-(4-ethoxy-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide

C13H17N3O3S — CID 106236037

IUPAC2-[2-(4-ethoxy-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide
SMILESCCOc1cccc2c1[nH]c(=S)n2CCOCC(N)=O
InChIInChI=1S/C13H17N3O3S/c1-2-19-10-5-3-4-9-12(10)15-13(20)16(9)6-7-18-8-11(14)17/h3-5H,2,6-8H2,1H3,(H2,14,17)(H,15,20)
InChIKeyKMDMBVLSBVWJIU-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.60
Rot. Bonds7

About 2-[2-(4-ethoxy-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide

2-[2-(4-ethoxy-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide (PubChem CID 106236037) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-[2-(4-ethoxy-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide.

Molecular Properties

Compound Name2-[2-(4-ethoxy-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide
PubChem CID106236037
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name2-[2-(4-ethoxy-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide
SMILESCCOc1cccc2c1[nH]c(=S)n2CCOCC(N)=O
InChIInChI=1S/C13H17N3O3S/c1-2-19-10-5-3-4-9-12(10)15-13(20)16(9)6-7-18-8-11(14)17/h3-5H,2,6-8H2,1H3,(H2,14,17)(H,15,20)
InChIKeyKMDMBVLSBVWJIU-UHFFFAOYSA-N
XLogP1.60
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

7-ethoxy-3-pentyl-1H-benzimidazole-2-thione
CID 113392980
2-[2-(6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide
CID 106236115
2-[2-(7-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide
CID 112740670
7-ethoxy-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione
CID 106431358
7-chloro-3-(2-ethoxyethyl)-1H-benzimidazole-2-thione
CID 104836286
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
7-ethoxy-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione
CID 106405502
3-(2,2-dimethylbutyl)-7-propoxy-1H-benzimidazole-2-thione
CID 103462820
7-propoxy-3-(pyridazin-3-ylmethyl)-1H-benzimidazole-2-thione
CID 106896817
2-[2-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethoxy]acetamide
CID 106235797
5-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)pentanamide
CID 106235969

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethoxy-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide?
The IUPAC name of 2-[2-(4-ethoxy-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide (CID 106236037) is 2-[2-(4-ethoxy-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide.
What is the SMILES notation for 2-[2-(4-ethoxy-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide?
The canonical SMILES for 2-[2-(4-ethoxy-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide is CCOc1cccc2c1[nH]c(=S)n2CCOCC(N)=O.
What is the InChIKey of 2-[2-(4-ethoxy-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide?
The InChIKey is KMDMBVLSBVWJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-2-19-10-5-3-4-9-12(10)15-13(20)16(9)6-7-18-8-11(14)17/h3-5H,2,6-8H2,1H3,(H2,14,17)(H,15,20).
What are the key properties of 2-[2-(4-ethoxy-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide?
2-[2-(4-ethoxy-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide has a molecular weight of 295.36 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethoxy-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide is sourced from PubChem (CID 106236037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).