N-(2-cyanoethyl)-2-(2,4-difluorophenyl)sulfanylacetamide

C11H10F2N2OS — CID 8837243

IUPACN-(2-cyanoethyl)-2-(2,4-difluorophenyl)sulfanylacetamide
SMILESN#CCCNC(=O)CSc1ccc(F)cc1F
InChIInChI=1S/C11H10F2N2OS/c12-8-2-3-10(9(13)6-8)17-7-11(16)15-5-1-4-14/h2-3,6H,1,5,7H2,(H,15,16)
InChIKeyAEBTVGRVYMSGGQ-UHFFFAOYSA-N
MW256.28 g/mol
LogP2.09
Rot. Bonds5

About N-(2-cyanoethyl)-2-(2,4-difluorophenyl)sulfanylacetamide

N-(2-cyanoethyl)-2-(2,4-difluorophenyl)sulfanylacetamide (PubChem CID 8837243) has the molecular formula C11H10F2N2OS and a molecular weight of 256.28 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-(2,4-difluorophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-(2,4-difluorophenyl)sulfanylacetamide
PubChem CID8837243
Molecular FormulaC11H10F2N2OS
Molecular Weight256.28 g/mol
Exact Mass256.05
IUPAC NameN-(2-cyanoethyl)-2-(2,4-difluorophenyl)sulfanylacetamide
SMILESN#CCCNC(=O)CSc1ccc(F)cc1F
InChIInChI=1S/C11H10F2N2OS/c12-8-2-3-10(9(13)6-8)17-7-11(16)15-5-1-4-14/h2-3,6H,1,5,7H2,(H,15,16)
InChIKeyAEBTVGRVYMSGGQ-UHFFFAOYSA-N
XLogP2.09
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(2-cyanoethyl)-2-(2,4-difluorophenyl)sulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-(2,4-difluorophenyl)sulfanylacetamide?
The IUPAC name of N-(2-cyanoethyl)-2-(2,4-difluorophenyl)sulfanylacetamide (CID 8837243) is N-(2-cyanoethyl)-2-(2,4-difluorophenyl)sulfanylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-(2,4-difluorophenyl)sulfanylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-(2,4-difluorophenyl)sulfanylacetamide is N#CCCNC(=O)CSc1ccc(F)cc1F.
What is the InChIKey of N-(2-cyanoethyl)-2-(2,4-difluorophenyl)sulfanylacetamide?
The InChIKey is AEBTVGRVYMSGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N2OS/c12-8-2-3-10(9(13)6-8)17-7-11(16)15-5-1-4-14/h2-3,6H,1,5,7H2,(H,15,16).
What are the key properties of N-(2-cyanoethyl)-2-(2,4-difluorophenyl)sulfanylacetamide?
N-(2-cyanoethyl)-2-(2,4-difluorophenyl)sulfanylacetamide has a molecular weight of 256.28 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-(2,4-difluorophenyl)sulfanylacetamide is sourced from PubChem (CID 8837243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).