N'-(3-methylsulfanylphenyl)-N-(2-phenylethyl)oxamide

C17H18N2O2S — CID 18588631

IUPACN'-(3-methylsulfanylphenyl)-N-(2-phenylethyl)oxamide
SMILESCSc1cccc(NC(=O)C(=O)NCCc2ccccc2)c1
InChIInChI=1S/C17H18N2O2S/c1-22-15-9-5-8-14(12-15)19-17(21)16(20)18-11-10-13-6-3-2-4-7-13/h2-9,12H,10-11H2,1H3,(H,18,20)(H,19,21)
InChIKeyNKRFWGWCADEXLC-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.71
Rot. Bonds5

About N'-(3-methylsulfanylphenyl)-N-(2-phenylethyl)oxamide

N'-(3-methylsulfanylphenyl)-N-(2-phenylethyl)oxamide (PubChem CID 18588631) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is N'-(3-methylsulfanylphenyl)-N-(2-phenylethyl)oxamide.

Molecular Properties

Compound NameN'-(3-methylsulfanylphenyl)-N-(2-phenylethyl)oxamide
PubChem CID18588631
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC NameN'-(3-methylsulfanylphenyl)-N-(2-phenylethyl)oxamide
SMILESCSc1cccc(NC(=O)C(=O)NCCc2ccccc2)c1
InChIInChI=1S/C17H18N2O2S/c1-22-15-9-5-8-14(12-15)19-17(21)16(20)18-11-10-13-6-3-2-4-7-13/h2-9,12H,10-11H2,1H3,(H,18,20)(H,19,21)
InChIKeyNKRFWGWCADEXLC-UHFFFAOYSA-N
XLogP2.71
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(3-methylsulfanylphenyl)-N-(2-phenylethyl)oxamide?
The IUPAC name of N'-(3-methylsulfanylphenyl)-N-(2-phenylethyl)oxamide (CID 18588631) is N'-(3-methylsulfanylphenyl)-N-(2-phenylethyl)oxamide.
What is the SMILES notation for N'-(3-methylsulfanylphenyl)-N-(2-phenylethyl)oxamide?
The canonical SMILES for N'-(3-methylsulfanylphenyl)-N-(2-phenylethyl)oxamide is CSc1cccc(NC(=O)C(=O)NCCc2ccccc2)c1.
What is the InChIKey of N'-(3-methylsulfanylphenyl)-N-(2-phenylethyl)oxamide?
The InChIKey is NKRFWGWCADEXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-22-15-9-5-8-14(12-15)19-17(21)16(20)18-11-10-13-6-3-2-4-7-13/h2-9,12H,10-11H2,1H3,(H,18,20)(H,19,21).
What are the key properties of N'-(3-methylsulfanylphenyl)-N-(2-phenylethyl)oxamide?
N'-(3-methylsulfanylphenyl)-N-(2-phenylethyl)oxamide has a molecular weight of 314.41 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-methylsulfanylphenyl)-N-(2-phenylethyl)oxamide is sourced from PubChem (CID 18588631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).