N-(2-amino-4-methylphenyl)-2-(2,3-dihydroxypropylsulfanyl)acetamide

C12H18N2O3S — CID 79681828

IUPACN-(2-amino-4-methylphenyl)-2-(2,3-dihydroxypropylsulfanyl)acetamide
SMILESCc1ccc(NC(=O)CSCC(O)CO)c(N)c1
InChIInChI=1S/C12H18N2O3S/c1-8-2-3-11(10(13)4-8)14-12(17)7-18-6-9(16)5-15/h2-4,9,15-16H,5-7,13H2,1H3,(H,14,17)
InChIKeyLMCWEKPDWLUFGI-UHFFFAOYSA-N
MW270.35 g/mol
LogP0.60
Rot. Bonds6

About N-(2-amino-4-methylphenyl)-2-(2,3-dihydroxypropylsulfanyl)acetamide

N-(2-amino-4-methylphenyl)-2-(2,3-dihydroxypropylsulfanyl)acetamide (PubChem CID 79681828) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is N-(2-amino-4-methylphenyl)-2-(2,3-dihydroxypropylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(2-amino-4-methylphenyl)-2-(2,3-dihydroxypropylsulfanyl)acetamide
PubChem CID79681828
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC NameN-(2-amino-4-methylphenyl)-2-(2,3-dihydroxypropylsulfanyl)acetamide
SMILESCc1ccc(NC(=O)CSCC(O)CO)c(N)c1
InChIInChI=1S/C12H18N2O3S/c1-8-2-3-11(10(13)4-8)14-12(17)7-18-6-9(16)5-15/h2-4,9,15-16H,5-7,13H2,1H3,(H,14,17)
InChIKeyLMCWEKPDWLUFGI-UHFFFAOYSA-N
XLogP0.60
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dihydroxypropylsulfanyl)-N-(4-methylphenyl)acetamide
CID 79682862
N-(2-amino-4-chlorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylacetamide
CID 66104647
N-(2-amino-4-methylphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 61297344
2-(2,3-dihydroxypropylsulfanyl)-N-(2,3-dimethylphenyl)acetamide
CID 79682094
2-(2,3-dihydroxypropylsulfanyl)-N-(2-fluorophenyl)acetamide
CID 79683205
2-(2,3-dihydroxypropylsulfanyl)-N-(3,4-dimethylphenyl)acetamide
CID 79683189
N-(2-bromo-4-methylphenyl)-2-(2-methylpropylsulfanyl)acetamide
CID 78760934
2-(2-amino-4-methylphenyl)sulfanyl-N-(2,5-dimethylphenyl)acetamide
CID 43302578
(2S)-2-amino-3-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 107773387
N-(2-amino-4-methylphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 104602942
N-(2-amino-4-methylphenyl)-3-methylpentanamide
CID 114873461
2-amino-3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43385259

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-4-methylphenyl)-2-(2,3-dihydroxypropylsulfanyl)acetamide?
The IUPAC name of N-(2-amino-4-methylphenyl)-2-(2,3-dihydroxypropylsulfanyl)acetamide (CID 79681828) is N-(2-amino-4-methylphenyl)-2-(2,3-dihydroxypropylsulfanyl)acetamide.
What is the SMILES notation for N-(2-amino-4-methylphenyl)-2-(2,3-dihydroxypropylsulfanyl)acetamide?
The canonical SMILES for N-(2-amino-4-methylphenyl)-2-(2,3-dihydroxypropylsulfanyl)acetamide is Cc1ccc(NC(=O)CSCC(O)CO)c(N)c1.
What is the InChIKey of N-(2-amino-4-methylphenyl)-2-(2,3-dihydroxypropylsulfanyl)acetamide?
The InChIKey is LMCWEKPDWLUFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-8-2-3-11(10(13)4-8)14-12(17)7-18-6-9(16)5-15/h2-4,9,15-16H,5-7,13H2,1H3,(H,14,17).
What are the key properties of N-(2-amino-4-methylphenyl)-2-(2,3-dihydroxypropylsulfanyl)acetamide?
N-(2-amino-4-methylphenyl)-2-(2,3-dihydroxypropylsulfanyl)acetamide has a molecular weight of 270.35 g/mol, XLogP of 0.60, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-4-methylphenyl)-2-(2,3-dihydroxypropylsulfanyl)acetamide is sourced from PubChem (CID 79681828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).