2-acetamido-N-ethyl-3-sulfanyl-N-(2,2,2-trifluoroethyl)propanamide

C9H15F3N2O2S — CID 107769350

IUPAC2-acetamido-N-ethyl-3-sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESCCN(CC(F)(F)F)C(=O)C(CS)NC(C)=O
InChIInChI=1S/C9H15F3N2O2S/c1-3-14(5-9(10,11)12)8(16)7(4-17)13-6(2)15/h7,17H,3-5H2,1-2H3,(H,13,15)
InChIKeyGDIHCDBOBZSGDD-UHFFFAOYSA-N
MW272.29 g/mol
LogP0.83
Rot. Bonds5

About 2-acetamido-N-ethyl-3-sulfanyl-N-(2,2,2-trifluoroethyl)propanamide

2-acetamido-N-ethyl-3-sulfanyl-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 107769350) has the molecular formula C9H15F3N2O2S and a molecular weight of 272.29 g/mol. Its IUPAC name is 2-acetamido-N-ethyl-3-sulfanyl-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name2-acetamido-N-ethyl-3-sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID107769350
Molecular FormulaC9H15F3N2O2S
Molecular Weight272.29 g/mol
Exact Mass272.08
IUPAC Name2-acetamido-N-ethyl-3-sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESCCN(CC(F)(F)F)C(=O)C(CS)NC(C)=O
InChIInChI=1S/C9H15F3N2O2S/c1-3-14(5-9(10,11)12)8(16)7(4-17)13-6(2)15/h7,17H,3-5H2,1-2H3,(H,13,15)
InChIKeyGDIHCDBOBZSGDD-UHFFFAOYSA-N
XLogP0.83
TPSA49.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-Acetylcysteinamide
CID 82333
N-Acetylcysteine amide
CID 10176265
(2R)-2-acetamido-3-sulfanyl-N-(2-sulfanylethyl)propanamide
CID 516570
Acetylcysteinamide, DL-
CID 9942232
Ac-Cys-NHMe
CID 11949287
(1)-2-(Acetylamino)-4-mercaptobutyramide
CID 337022
(2R)-2-amino-N-(2-amino-2-oxoethyl)-3-sulfanylpropanamide
CID 54058910
Alanyl-cysteine amide
CID 129662566
N-methyl-2-methylsulfanyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide
CID 71941853
(2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 15942600
(2S)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 15942601
methyl N-methyl-N-[3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]carbamate
CID 54487694

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-ethyl-3-sulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 2-acetamido-N-ethyl-3-sulfanyl-N-(2,2,2-trifluoroethyl)propanamide (CID 107769350) is 2-acetamido-N-ethyl-3-sulfanyl-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 2-acetamido-N-ethyl-3-sulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 2-acetamido-N-ethyl-3-sulfanyl-N-(2,2,2-trifluoroethyl)propanamide is CCN(CC(F)(F)F)C(=O)C(CS)NC(C)=O.
What is the InChIKey of 2-acetamido-N-ethyl-3-sulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is GDIHCDBOBZSGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O2S/c1-3-14(5-9(10,11)12)8(16)7(4-17)13-6(2)15/h7,17H,3-5H2,1-2H3,(H,13,15).
What are the key properties of 2-acetamido-N-ethyl-3-sulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
2-acetamido-N-ethyl-3-sulfanyl-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 272.29 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-ethyl-3-sulfanyl-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 107769350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).