N-methyl-N-(2-methylsulfanylacetyl)-3-phenylprop-2-enamide

C13H15NO2S — CID 163026347

IUPACN-methyl-N-(2-methylsulfanylacetyl)-3-phenylprop-2-enamide
SMILESCSCC(=O)N(C)C(=O)C=Cc1ccccc1
InChIInChI=1S/C13H15NO2S/c1-14(13(16)10-17-2)12(15)9-8-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3
InChIKeyDUAHAAQSQOKADM-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.05
Rot. Bonds4

About N-methyl-N-(2-methylsulfanylacetyl)-3-phenylprop-2-enamide

N-methyl-N-(2-methylsulfanylacetyl)-3-phenylprop-2-enamide (PubChem CID 163026347) has the molecular formula C13H15NO2S and a molecular weight of 249.34 g/mol. Its IUPAC name is N-methyl-N-(2-methylsulfanylacetyl)-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-methyl-N-(2-methylsulfanylacetyl)-3-phenylprop-2-enamide
PubChem CID163026347
Molecular FormulaC13H15NO2S
Molecular Weight249.34 g/mol
Exact Mass249.08
IUPAC NameN-methyl-N-(2-methylsulfanylacetyl)-3-phenylprop-2-enamide
SMILESCSCC(=O)N(C)C(=O)C=Cc1ccccc1
InChIInChI=1S/C13H15NO2S/c1-14(13(16)10-17-2)12(15)9-8-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3
InChIKeyDUAHAAQSQOKADM-UHFFFAOYSA-N
XLogP2.05
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(2-methylsulfanylacetyl)-3-phenylprop-2-enamide?
The IUPAC name of N-methyl-N-(2-methylsulfanylacetyl)-3-phenylprop-2-enamide (CID 163026347) is N-methyl-N-(2-methylsulfanylacetyl)-3-phenylprop-2-enamide.
What is the SMILES notation for N-methyl-N-(2-methylsulfanylacetyl)-3-phenylprop-2-enamide?
The canonical SMILES for N-methyl-N-(2-methylsulfanylacetyl)-3-phenylprop-2-enamide is CSCC(=O)N(C)C(=O)C=Cc1ccccc1.
What is the InChIKey of N-methyl-N-(2-methylsulfanylacetyl)-3-phenylprop-2-enamide?
The InChIKey is DUAHAAQSQOKADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-14(13(16)10-17-2)12(15)9-8-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3.
What are the key properties of N-methyl-N-(2-methylsulfanylacetyl)-3-phenylprop-2-enamide?
N-methyl-N-(2-methylsulfanylacetyl)-3-phenylprop-2-enamide has a molecular weight of 249.34 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(2-methylsulfanylacetyl)-3-phenylprop-2-enamide is sourced from PubChem (CID 163026347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).