N-[(2S)-1-aminopropan-2-yl]-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide

C13H19BrN2OS — CID 120506834

IUPACN-[(2S)-1-aminopropan-2-yl]-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide
SMILESCc1cc(SCC(=O)N[C@@H](C)CN)c(C)cc1Br
InChIInChI=1S/C13H19BrN2OS/c1-8-5-12(9(2)4-11(8)14)18-7-13(17)16-10(3)6-15/h4-5,10H,6-7,15H2,1-3H3,(H,16,17)/t10-/m0/s1
InChIKeyFMFWUKKYJAJPMT-JTQLQIEISA-N
MW331.28 g/mol
LogP2.62
Rot. Bonds5

About N-[(2S)-1-aminopropan-2-yl]-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide

N-[(2S)-1-aminopropan-2-yl]-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide (PubChem CID 120506834) has the molecular formula C13H19BrN2OS and a molecular weight of 331.28 g/mol. Its IUPAC name is N-[(2S)-1-aminopropan-2-yl]-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(2S)-1-aminopropan-2-yl]-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide
PubChem CID120506834
Molecular FormulaC13H19BrN2OS
Molecular Weight331.28 g/mol
Exact Mass330.04
IUPAC NameN-[(2S)-1-aminopropan-2-yl]-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide
SMILESCc1cc(SCC(=O)N[C@@H](C)CN)c(C)cc1Br
InChIInChI=1S/C13H19BrN2OS/c1-8-5-12(9(2)4-11(8)14)18-7-13(17)16-10(3)6-15/h4-5,10H,6-7,15H2,1-3H3,(H,16,17)/t10-/m0/s1
InChIKeyFMFWUKKYJAJPMT-JTQLQIEISA-N
XLogP2.62
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1-hydroxypropan-2-yl)acetamide
CID 43418672
2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-hydroxypropanoic acid
CID 43357537
(2S)-2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-hydroxypropanoic acid
CID 61153514
2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-N-propan-2-ylacetamide
CID 27743350
N-(3-aminobutyl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide
CID 119496004
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-hydroxy-3-methylbutyl)acetamide
CID 115701663
N-(4-acetamidophenyl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide
CID 26499660
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(4-hydroxy-1-methoxybutan-2-yl)acetamide
CID 103799287
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-pyrrolidin-3-ylacetamide
CID 119450666
trans-(1R,3R)-3-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]cyclopentane-1-carboxylic acid
CID 99774631
cis-(1R,3S)-3-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]cyclopentane-1-carboxylic acid
CID 99774632
2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]-methylamino]propanoic acid
CID 62626207

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-aminopropan-2-yl]-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide?
The IUPAC name of N-[(2S)-1-aminopropan-2-yl]-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide (CID 120506834) is N-[(2S)-1-aminopropan-2-yl]-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide.
What is the SMILES notation for N-[(2S)-1-aminopropan-2-yl]-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide?
The canonical SMILES for N-[(2S)-1-aminopropan-2-yl]-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide is Cc1cc(SCC(=O)N[C@@H](C)CN)c(C)cc1Br.
What is the InChIKey of N-[(2S)-1-aminopropan-2-yl]-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide?
The InChIKey is FMFWUKKYJAJPMT-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19BrN2OS/c1-8-5-12(9(2)4-11(8)14)18-7-13(17)16-10(3)6-15/h4-5,10H,6-7,15H2,1-3H3,(H,16,17)/t10-/m0/s1.
What are the key properties of N-[(2S)-1-aminopropan-2-yl]-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide?
N-[(2S)-1-aminopropan-2-yl]-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide has a molecular weight of 331.28 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-aminopropan-2-yl]-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide is sourced from PubChem (CID 120506834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).