N-[2-(2-benzyl-5-ethyl-1-benzofuran-3-yl)ethyl]ethanethioamide

C21H23NOS — CID 22131190

IUPACN-[2-(2-benzyl-5-ethyl-1-benzofuran-3-yl)ethyl]ethanethioamide
SMILESCCc1ccc2oc(Cc3ccccc3)c(CCNC(C)=S)c2c1
InChIInChI=1S/C21H23NOS/c1-3-16-9-10-20-19(13-16)18(11-12-22-15(2)24)21(23-20)14-17-7-5-4-6-8-17/h4-10,13H,3,11-12,14H2,1-2H3,(H,22,24)
InChIKeyREBUTQCLIXZLFR-UHFFFAOYSA-N
MW337.49 g/mol
LogP5.07
Rot. Bonds6

About N-[2-(2-benzyl-5-ethyl-1-benzofuran-3-yl)ethyl]ethanethioamide

N-[2-(2-benzyl-5-ethyl-1-benzofuran-3-yl)ethyl]ethanethioamide (PubChem CID 22131190) has the molecular formula C21H23NOS and a molecular weight of 337.49 g/mol. Its IUPAC name is N-[2-(2-benzyl-5-ethyl-1-benzofuran-3-yl)ethyl]ethanethioamide.

Molecular Properties

Compound NameN-[2-(2-benzyl-5-ethyl-1-benzofuran-3-yl)ethyl]ethanethioamide
PubChem CID22131190
Molecular FormulaC21H23NOS
Molecular Weight337.49 g/mol
Exact Mass337.15
IUPAC NameN-[2-(2-benzyl-5-ethyl-1-benzofuran-3-yl)ethyl]ethanethioamide
SMILESCCc1ccc2oc(Cc3ccccc3)c(CCNC(C)=S)c2c1
InChIInChI=1S/C21H23NOS/c1-3-16-9-10-20-19(13-16)18(11-12-22-15(2)24)21(23-20)14-17-7-5-4-6-8-17/h4-10,13H,3,11-12,14H2,1-2H3,(H,22,24)
InChIKeyREBUTQCLIXZLFR-UHFFFAOYSA-N
XLogP5.07
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.49
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-benzyl-5-ethyl-1-benzofuran-3-yl)ethyl]ethanethioamide?
The IUPAC name of N-[2-(2-benzyl-5-ethyl-1-benzofuran-3-yl)ethyl]ethanethioamide (CID 22131190) is N-[2-(2-benzyl-5-ethyl-1-benzofuran-3-yl)ethyl]ethanethioamide.
What is the SMILES notation for N-[2-(2-benzyl-5-ethyl-1-benzofuran-3-yl)ethyl]ethanethioamide?
The canonical SMILES for N-[2-(2-benzyl-5-ethyl-1-benzofuran-3-yl)ethyl]ethanethioamide is CCc1ccc2oc(Cc3ccccc3)c(CCNC(C)=S)c2c1.
What is the InChIKey of N-[2-(2-benzyl-5-ethyl-1-benzofuran-3-yl)ethyl]ethanethioamide?
The InChIKey is REBUTQCLIXZLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NOS/c1-3-16-9-10-20-19(13-16)18(11-12-22-15(2)24)21(23-20)14-17-7-5-4-6-8-17/h4-10,13H,3,11-12,14H2,1-2H3,(H,22,24).
What are the key properties of N-[2-(2-benzyl-5-ethyl-1-benzofuran-3-yl)ethyl]ethanethioamide?
N-[2-(2-benzyl-5-ethyl-1-benzofuran-3-yl)ethyl]ethanethioamide has a molecular weight of 337.49 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-benzyl-5-ethyl-1-benzofuran-3-yl)ethyl]ethanethioamide is sourced from PubChem (CID 22131190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).