N-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-2-oxopropanamide

C13H17NO2S — CID 115176052

IUPACN-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-2-oxopropanamide
SMILESCSc1ccc(CCN(C)C(=O)C(C)=O)cc1
InChIInChI=1S/C13H17NO2S/c1-10(15)13(16)14(2)9-8-11-4-6-12(17-3)7-5-11/h4-7H,8-9H2,1-3H3
InChIKeyIICQFQPGEZGEMM-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.00
Rot. Bonds5

About N-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-2-oxopropanamide

N-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-2-oxopropanamide (PubChem CID 115176052) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is N-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-2-oxopropanamide.

Molecular Properties

Compound NameN-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-2-oxopropanamide
PubChem CID115176052
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC NameN-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-2-oxopropanamide
SMILESCSc1ccc(CCN(C)C(=O)C(C)=O)cc1
InChIInChI=1S/C13H17NO2S/c1-10(15)13(16)14(2)9-8-11-4-6-12(17-3)7-5-11/h4-7H,8-9H2,1-3H3
InChIKeyIICQFQPGEZGEMM-UHFFFAOYSA-N
XLogP2.00
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-methyl-1-[2-(4-methylsulfanylphenyl)ethyl]urea
CID 115193067
N-[2-(4-ethylsulfanylphenyl)ethyl]-N-methylacetamide
CID 115191334
2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoacetic acid
CID 115141410
N-methyl-N-[(4-methylsulfanylphenyl)methyl]carbamoyl bromide
CID 115193789
4-[methyl-[2-(4-methylsulfanylphenyl)ethyl]amino]butan-1-ol
CID 115217902
N-diaminophosphoryl-2-(4-methylsulfanylphenyl)-N-[2-(4-methylsulfanylphenyl)ethyl]ethanamine
CID 57188233
1-[2-(4-ethylsulfanylphenyl)ethyl]-1-methylurea
CID 115168679
N',N'-dimethyl-5-(4-methylsulfanylphenyl)pentanehydrazide
CID 116847805
S-[(4-methylsulfanylphenyl)methyl] ethanethioate
CID 130358219
2,2,2-trifluoro-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 62734863
3-[methyl-(4-methylsulfanylbenzoyl)amino]propanoic acid
CID 60989458
3-hydroxy-N-methyl-N-[(4-methylsulfanylphenyl)methyl]propanamide
CID 115139196

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-2-oxopropanamide?
The IUPAC name of N-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-2-oxopropanamide (CID 115176052) is N-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-2-oxopropanamide.
What is the SMILES notation for N-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-2-oxopropanamide?
The canonical SMILES for N-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-2-oxopropanamide is CSc1ccc(CCN(C)C(=O)C(C)=O)cc1.
What is the InChIKey of N-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-2-oxopropanamide?
The InChIKey is IICQFQPGEZGEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-10(15)13(16)14(2)9-8-11-4-6-12(17-3)7-5-11/h4-7H,8-9H2,1-3H3.
What are the key properties of N-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-2-oxopropanamide?
N-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-2-oxopropanamide has a molecular weight of 251.35 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-2-oxopropanamide is sourced from PubChem (CID 115176052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).