2-[2-(3-amino-4-methylanilino)-2-oxoethyl]sulfanylacetamide

C11H15N3O2S — CID 114231285

IUPAC2-[2-(3-amino-4-methylanilino)-2-oxoethyl]sulfanylacetamide
SMILESCc1ccc(NC(=O)CSCC(N)=O)cc1N
InChIInChI=1S/C11H15N3O2S/c1-7-2-3-8(4-9(7)12)14-11(16)6-17-5-10(13)15/h2-4H,5-6,12H2,1H3,(H2,13,15)(H,14,16)
InChIKeyFTULBUPZOQYESM-UHFFFAOYSA-N
MW253.33 g/mol
LogP0.73
Rot. Bonds5

About 2-[2-(3-amino-4-methylanilino)-2-oxoethyl]sulfanylacetamide

2-[2-(3-amino-4-methylanilino)-2-oxoethyl]sulfanylacetamide (PubChem CID 114231285) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is 2-[2-(3-amino-4-methylanilino)-2-oxoethyl]sulfanylacetamide.

Molecular Properties

Compound Name2-[2-(3-amino-4-methylanilino)-2-oxoethyl]sulfanylacetamide
PubChem CID114231285
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Name2-[2-(3-amino-4-methylanilino)-2-oxoethyl]sulfanylacetamide
SMILESCc1ccc(NC(=O)CSCC(N)=O)cc1N
InChIInChI=1S/C11H15N3O2S/c1-7-2-3-8(4-9(7)12)14-11(16)6-17-5-10(13)15/h2-4H,5-6,12H2,1H3,(H2,13,15)(H,14,16)
InChIKeyFTULBUPZOQYESM-UHFFFAOYSA-N
XLogP0.73
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(3-amino-4-methylphenyl)acetamide
CID 146654157
N-(3-amino-4-methylphenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide
CID 107770544
N-(3-amino-4-methylphenyl)-2-(4-chlorophenyl)sulfanylacetamide
CID 43376968
N-(3-amino-4-methylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 62305813
N-(3-amino-4-methylphenyl)-2-(4-bromophenyl)sulfanylacetamide
CID 43377361
N-(3-amino-4-methylphenyl)-4-methylpentanamide
CID 28776905
2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
CID 6952062
N-(3-amino-4-methylphenyl)-2-(3,4-dimethylphenyl)acetamide
CID 62057767
N-(3-amino-4-methylphenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide
CID 106922312
N-(3-amino-4-methylphenyl)-2-pyrazin-2-ylsulfanylacetamide
CID 63381090
2-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylacetic acid
CID 43237534
N-(4-methylphenyl)-2-[2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl]sulfanylacetamide
CID 9141188

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-amino-4-methylanilino)-2-oxoethyl]sulfanylacetamide?
The IUPAC name of 2-[2-(3-amino-4-methylanilino)-2-oxoethyl]sulfanylacetamide (CID 114231285) is 2-[2-(3-amino-4-methylanilino)-2-oxoethyl]sulfanylacetamide.
What is the SMILES notation for 2-[2-(3-amino-4-methylanilino)-2-oxoethyl]sulfanylacetamide?
The canonical SMILES for 2-[2-(3-amino-4-methylanilino)-2-oxoethyl]sulfanylacetamide is Cc1ccc(NC(=O)CSCC(N)=O)cc1N.
What is the InChIKey of 2-[2-(3-amino-4-methylanilino)-2-oxoethyl]sulfanylacetamide?
The InChIKey is FTULBUPZOQYESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-7-2-3-8(4-9(7)12)14-11(16)6-17-5-10(13)15/h2-4H,5-6,12H2,1H3,(H2,13,15)(H,14,16).
What are the key properties of 2-[2-(3-amino-4-methylanilino)-2-oxoethyl]sulfanylacetamide?
2-[2-(3-amino-4-methylanilino)-2-oxoethyl]sulfanylacetamide has a molecular weight of 253.33 g/mol, XLogP of 0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-amino-4-methylanilino)-2-oxoethyl]sulfanylacetamide is sourced from PubChem (CID 114231285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).