2-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-N,N-diethylacetamide

C12H16ClFN2OS — CID 114233303

IUPAC2-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1cc(F)c(Cl)cc1N
InChIInChI=1S/C12H16ClFN2OS/c1-3-16(4-2)12(17)7-18-11-6-9(14)8(13)5-10(11)15/h5-6H,3-4,7,15H2,1-2H3
InChIKeyOAYHREWGOFIJAU-UHFFFAOYSA-N
MW290.79 g/mol
LogP3.02
Rot. Bonds5

About 2-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-N,N-diethylacetamide

2-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-N,N-diethylacetamide (PubChem CID 114233303) has the molecular formula C12H16ClFN2OS and a molecular weight of 290.79 g/mol. Its IUPAC name is 2-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-N,N-diethylacetamide.

Molecular Properties

Compound Name2-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-N,N-diethylacetamide
PubChem CID114233303
Molecular FormulaC12H16ClFN2OS
Molecular Weight290.79 g/mol
Exact Mass290.07
IUPAC Name2-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1cc(F)c(Cl)cc1N
InChIInChI=1S/C12H16ClFN2OS/c1-3-16(4-2)12(17)7-18-11-6-9(14)8(13)5-10(11)15/h5-6H,3-4,7,15H2,1-2H3
InChIKeyOAYHREWGOFIJAU-UHFFFAOYSA-N
XLogP3.02
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-N,N-diethylacetamide?
The IUPAC name of 2-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-N,N-diethylacetamide (CID 114233303) is 2-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-N,N-diethylacetamide.
What is the SMILES notation for 2-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-N,N-diethylacetamide?
The canonical SMILES for 2-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-N,N-diethylacetamide is CCN(CC)C(=O)CSc1cc(F)c(Cl)cc1N.
What is the InChIKey of 2-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-N,N-diethylacetamide?
The InChIKey is OAYHREWGOFIJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2OS/c1-3-16(4-2)12(17)7-18-11-6-9(14)8(13)5-10(11)15/h5-6H,3-4,7,15H2,1-2H3.
What are the key properties of 2-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-N,N-diethylacetamide?
2-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-N,N-diethylacetamide has a molecular weight of 290.79 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-N,N-diethylacetamide is sourced from PubChem (CID 114233303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).