N-(3-methylsulfanylphenyl)-N'-(1-phenylethyl)oxamide

C17H18N2O2S — CID 44997552

IUPACN-(3-methylsulfanylphenyl)-N'-(1-phenylethyl)oxamide
SMILESCSc1cccc(NC(=O)C(=O)NC(C)c2ccccc2)c1
InChIInChI=1S/C17H18N2O2S/c1-12(13-7-4-3-5-8-13)18-16(20)17(21)19-14-9-6-10-15(11-14)22-2/h3-12H,1-2H3,(H,18,20)(H,19,21)
InChIKeyFJXRREUADKBCMZ-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.22
Rot. Bonds4

About N-(3-methylsulfanylphenyl)-N'-(1-phenylethyl)oxamide

N-(3-methylsulfanylphenyl)-N'-(1-phenylethyl)oxamide (PubChem CID 44997552) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is N-(3-methylsulfanylphenyl)-N'-(1-phenylethyl)oxamide.

Molecular Properties

Compound NameN-(3-methylsulfanylphenyl)-N'-(1-phenylethyl)oxamide
PubChem CID44997552
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC NameN-(3-methylsulfanylphenyl)-N'-(1-phenylethyl)oxamide
SMILESCSc1cccc(NC(=O)C(=O)NC(C)c2ccccc2)c1
InChIInChI=1S/C17H18N2O2S/c1-12(13-7-4-3-5-8-13)18-16(20)17(21)19-14-9-6-10-15(11-14)22-2/h3-12H,1-2H3,(H,18,20)(H,19,21)
InChIKeyFJXRREUADKBCMZ-UHFFFAOYSA-N
XLogP3.22
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.22
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'-(1-phenylethyl)oxamide?
The IUPAC name of N-(3-methylsulfanylphenyl)-N'-(1-phenylethyl)oxamide (CID 44997552) is N-(3-methylsulfanylphenyl)-N'-(1-phenylethyl)oxamide.
What is the SMILES notation for N-(3-methylsulfanylphenyl)-N'-(1-phenylethyl)oxamide?
The canonical SMILES for N-(3-methylsulfanylphenyl)-N'-(1-phenylethyl)oxamide is CSc1cccc(NC(=O)C(=O)NC(C)c2ccccc2)c1.
What is the InChIKey of N-(3-methylsulfanylphenyl)-N'-(1-phenylethyl)oxamide?
The InChIKey is FJXRREUADKBCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-12(13-7-4-3-5-8-13)18-16(20)17(21)19-14-9-6-10-15(11-14)22-2/h3-12H,1-2H3,(H,18,20)(H,19,21).
What are the key properties of N-(3-methylsulfanylphenyl)-N'-(1-phenylethyl)oxamide?
N-(3-methylsulfanylphenyl)-N'-(1-phenylethyl)oxamide has a molecular weight of 314.41 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylphenyl)-N'-(1-phenylethyl)oxamide is sourced from PubChem (CID 44997552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).