2-acetamido-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-sulfanylpropanamide

C12H12BrF3N2O2S — CID 107769620

IUPAC2-acetamido-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-sulfanylpropanamide
SMILESCC(=O)NC(CS)C(=O)Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C12H12BrF3N2O2S/c1-6(19)17-10(5-21)11(20)18-7-2-3-9(13)8(4-7)12(14,15)16/h2-4,10,21H,5H2,1H3,(H,17,19)(H,18,20)
InChIKeyLTQGUTKMDLUMFR-UHFFFAOYSA-N
MW385.21 g/mol
LogP2.84
Rot. Bonds4

About 2-acetamido-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-sulfanylpropanamide

2-acetamido-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-sulfanylpropanamide (PubChem CID 107769620) has the molecular formula C12H12BrF3N2O2S and a molecular weight of 385.21 g/mol. Its IUPAC name is 2-acetamido-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-sulfanylpropanamide.

Molecular Properties

Compound Name2-acetamido-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-sulfanylpropanamide
PubChem CID107769620
Molecular FormulaC12H12BrF3N2O2S
Molecular Weight385.21 g/mol
Exact Mass383.98
IUPAC Name2-acetamido-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-sulfanylpropanamide
SMILESCC(=O)NC(CS)C(=O)Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C12H12BrF3N2O2S/c1-6(19)17-10(5-21)11(20)18-7-2-3-9(13)8(4-7)12(14,15)16/h2-4,10,21H,5H2,1H3,(H,17,19)(H,18,20)
InChIKeyLTQGUTKMDLUMFR-UHFFFAOYSA-N
XLogP2.84
TPSA58.20 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.21
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-bromo-3-(trifluoromethyl)phenyl]-3-chloro-2-methylpropanamide
CID 62727569
N-[4-bromo-3-(trifluoromethyl)phenyl]-3-(ethylamino)-2-methylpropanamide
CID 62852165
2-acetamido-3-sulfanyl-N-[6-(trifluoromethyl)-3-pyridinyl]propanamide
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CID 81083146
2-acetamido-N-(4-hydroxyphenyl)-3-sulfanylpropanamide
CID 12850521
N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylsulfanylpropanamide
CID 43077513
N-[4-bromo-3-(trifluoromethyl)phenyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107031027
4-acetamido-N-[4-bromo-3-(trifluoromethyl)phenyl]benzamide
CID 2579701
1-[4-bromo-3-(trifluoromethyl)phenyl]-3-(1-hydroxypropan-2-yl)urea
CID 110890752
2-amino-N-[4-bromo-3-(trifluoromethyl)phenyl]butanediamide;hydrochloride
CID 119955848
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CID 79809856

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-sulfanylpropanamide?
The IUPAC name of 2-acetamido-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-sulfanylpropanamide (CID 107769620) is 2-acetamido-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-sulfanylpropanamide.
What is the SMILES notation for 2-acetamido-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-sulfanylpropanamide?
The canonical SMILES for 2-acetamido-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-sulfanylpropanamide is CC(=O)NC(CS)C(=O)Nc1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 2-acetamido-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-sulfanylpropanamide?
The InChIKey is LTQGUTKMDLUMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3N2O2S/c1-6(19)17-10(5-21)11(20)18-7-2-3-9(13)8(4-7)12(14,15)16/h2-4,10,21H,5H2,1H3,(H,17,19)(H,18,20).
What are the key properties of 2-acetamido-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-sulfanylpropanamide?
2-acetamido-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-sulfanylpropanamide has a molecular weight of 385.21 g/mol, XLogP of 2.84, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-sulfanylpropanamide is sourced from PubChem (CID 107769620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).