2-acetamido-N-(2-bromo-4,6-dimethylphenyl)-3-sulfanylpropanamide

C13H17BrN2O2S — CID 107769743

IUPAC2-acetamido-N-(2-bromo-4,6-dimethylphenyl)-3-sulfanylpropanamide
SMILESCC(=O)NC(CS)C(=O)Nc1c(C)cc(C)cc1Br
InChIInChI=1S/C13H17BrN2O2S/c1-7-4-8(2)12(10(14)5-7)16-13(18)11(6-19)15-9(3)17/h4-5,11,19H,6H2,1-3H3,(H,15,17)(H,16,18)
InChIKeyZLFYQSHFINVAGU-UHFFFAOYSA-N
MW345.26 g/mol
LogP2.44
Rot. Bonds4

About 2-acetamido-N-(2-bromo-4,6-dimethylphenyl)-3-sulfanylpropanamide

2-acetamido-N-(2-bromo-4,6-dimethylphenyl)-3-sulfanylpropanamide (PubChem CID 107769743) has the molecular formula C13H17BrN2O2S and a molecular weight of 345.26 g/mol. Its IUPAC name is 2-acetamido-N-(2-bromo-4,6-dimethylphenyl)-3-sulfanylpropanamide.

Molecular Properties

Compound Name2-acetamido-N-(2-bromo-4,6-dimethylphenyl)-3-sulfanylpropanamide
PubChem CID107769743
Molecular FormulaC13H17BrN2O2S
Molecular Weight345.26 g/mol
Exact Mass344.02
IUPAC Name2-acetamido-N-(2-bromo-4,6-dimethylphenyl)-3-sulfanylpropanamide
SMILESCC(=O)NC(CS)C(=O)Nc1c(C)cc(C)cc1Br
InChIInChI=1S/C13H17BrN2O2S/c1-7-4-8(2)12(10(14)5-7)16-13(18)11(6-19)15-9(3)17/h4-5,11,19H,6H2,1-3H3,(H,15,17)(H,16,18)
InChIKeyZLFYQSHFINVAGU-UHFFFAOYSA-N
XLogP2.44
TPSA58.20 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.26
LogP ≤ 52.44
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

5-amino-N-(2-bromo-4,6-dimethylphenyl)-2-methylpentanamide
CID 113441079
2-acetamido-N-(5-bromo-2,4-difluorophenyl)-3-sulfanylpropanamide
CID 107769972
2-acetamido-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-sulfanylpropanamide
CID 107769620
2-acetamido-N-(2-chloro-4,6-difluorophenyl)-3-sulfanylpropanamide
CID 107769794
2-acetamido-N-(4-hydroxyphenyl)-3-sulfanylpropanamide
CID 12850521
2-azido-N-(2-bromo-4,6-dimethylphenyl)-2-chloroacetamide
CID 150152329
2-acetamido-N-(4-methyl-3-pyridinyl)-3-sulfanylpropanamide
CID 107769542
2-acetamido-3-(2,4,6-trimethylphenyl)propanoic acid
CID 54847012
1-(2-bromo-4,6-dimethylphenyl)-3-propan-2-ylthiourea
CID 116509583
(2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid)
CID 87596071
2-acetamido-N-(3-ethylphenyl)-3-sulfanylpropanamide
CID 107769022
(2R)-2-acetamido-N-(2-chlorophenyl)-3-sulfanylpropanamide
CID 59293509

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-(2-bromo-4,6-dimethylphenyl)-3-sulfanylpropanamide?
The IUPAC name of 2-acetamido-N-(2-bromo-4,6-dimethylphenyl)-3-sulfanylpropanamide (CID 107769743) is 2-acetamido-N-(2-bromo-4,6-dimethylphenyl)-3-sulfanylpropanamide.
What is the SMILES notation for 2-acetamido-N-(2-bromo-4,6-dimethylphenyl)-3-sulfanylpropanamide?
The canonical SMILES for 2-acetamido-N-(2-bromo-4,6-dimethylphenyl)-3-sulfanylpropanamide is CC(=O)NC(CS)C(=O)Nc1c(C)cc(C)cc1Br.
What is the InChIKey of 2-acetamido-N-(2-bromo-4,6-dimethylphenyl)-3-sulfanylpropanamide?
The InChIKey is ZLFYQSHFINVAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2S/c1-7-4-8(2)12(10(14)5-7)16-13(18)11(6-19)15-9(3)17/h4-5,11,19H,6H2,1-3H3,(H,15,17)(H,16,18).
What are the key properties of 2-acetamido-N-(2-bromo-4,6-dimethylphenyl)-3-sulfanylpropanamide?
2-acetamido-N-(2-bromo-4,6-dimethylphenyl)-3-sulfanylpropanamide has a molecular weight of 345.26 g/mol, XLogP of 2.44, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-(2-bromo-4,6-dimethylphenyl)-3-sulfanylpropanamide is sourced from PubChem (CID 107769743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).