2-phenyl-2-[(2-phenylacetyl)amino]ethanethioic S-acid

C16H15NO2S — CID 54430659

IUPAC2-phenyl-2-[(2-phenylacetyl)amino]ethanethioic S-acid
SMILESO=C(Cc1ccccc1)NC(C(=O)S)c1ccccc1
InChIInChI=1S/C16H15NO2S/c18-14(11-12-7-3-1-4-8-12)17-15(16(19)20)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,17,18)(H,19,20)
InChIKeyWHFNKBLLWFLXFV-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.54
Rot. Bonds5

About 2-phenyl-2-[(2-phenylacetyl)amino]ethanethioic S-acid

2-phenyl-2-[(2-phenylacetyl)amino]ethanethioic S-acid (PubChem CID 54430659) has the molecular formula C16H15NO2S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-phenyl-2-[(2-phenylacetyl)amino]ethanethioic S-acid.

Molecular Properties

Compound Name2-phenyl-2-[(2-phenylacetyl)amino]ethanethioic S-acid
PubChem CID54430659
Molecular FormulaC16H15NO2S
Molecular Weight285.37 g/mol
Exact Mass285.08
IUPAC Name2-phenyl-2-[(2-phenylacetyl)amino]ethanethioic S-acid
SMILESO=C(Cc1ccccc1)NC(C(=O)S)c1ccccc1
InChIInChI=1S/C16H15NO2S/c18-14(11-12-7-3-1-4-8-12)17-15(16(19)20)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,17,18)(H,19,20)
InChIKeyWHFNKBLLWFLXFV-UHFFFAOYSA-N
XLogP2.54
TPSA46.17 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-phenyl-2-[(2-phenylacetyl)amino]acetic acid
CID 3049856
2-acetamido-2-phenylethanethioic S-acid
CID 54058419
N-[(1S)-2-morpholin-4-yl-2-oxo-1-phenylethyl]-2-phenylacetamide
CID 110286922
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-3-phenylpropanamide
CID 94514836
(2R)-N-methyl-2-[[2-(4-methylphenyl)acetyl]amino]-2-phenylacetamide
CID 71906698
2-[[2-(4-acetamidophenyl)acetyl]amino]-2-phenylacetic acid
CID 108804747
tert-butyl 2-[phenyl-[(2-phenylacetyl)amino]methyl]prop-2-enoate
CID 101412885
N-(2-amino-1-phenyl-2-sulfanylideneethyl)-2-(3-methylphenyl)acetamide
CID 62388540
(2S)-3-hydroxy-3-phenyl-2-[(2-phenylacetyl)amino]propanoic acid
CID 54231221
methyl 2-phenyl-2-[(2-pyridin-4-ylacetyl)amino]acetate
CID 62109189
2-phenyl-2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]acetamide
CID 51315384
2-phenyl-N-[2-phenyl-1-[(2-phenylacetyl)amino]ethyl]acetamide
CID 71457306

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-[(2-phenylacetyl)amino]ethanethioic S-acid?
The IUPAC name of 2-phenyl-2-[(2-phenylacetyl)amino]ethanethioic S-acid (CID 54430659) is 2-phenyl-2-[(2-phenylacetyl)amino]ethanethioic S-acid.
What is the SMILES notation for 2-phenyl-2-[(2-phenylacetyl)amino]ethanethioic S-acid?
The canonical SMILES for 2-phenyl-2-[(2-phenylacetyl)amino]ethanethioic S-acid is O=C(Cc1ccccc1)NC(C(=O)S)c1ccccc1.
What is the InChIKey of 2-phenyl-2-[(2-phenylacetyl)amino]ethanethioic S-acid?
The InChIKey is WHFNKBLLWFLXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S/c18-14(11-12-7-3-1-4-8-12)17-15(16(19)20)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,17,18)(H,19,20).
What are the key properties of 2-phenyl-2-[(2-phenylacetyl)amino]ethanethioic S-acid?
2-phenyl-2-[(2-phenylacetyl)amino]ethanethioic S-acid has a molecular weight of 285.37 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-[(2-phenylacetyl)amino]ethanethioic S-acid is sourced from PubChem (CID 54430659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).