2-Amino-3-benzoyl-alpha-(methylthio)benzeneacetamide

C₁₆H₁₆N₂O₂SCAS 78281-61-5300.38 g/mol

Open in Covalent MOL file

Amide Ketone Primary amine Sulfide

Properties

Molecular formula: C₁₆H₁₆N₂O₂S
Molar mass: 300.38 g/mol
Exact mass: 300.0932 Da
logP: 2.39Crippen estimate
Polar surface area: 86.2 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 5

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H332 Harmful if inhaled100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P271, P301+P317, P304+P340, P317, P330, P501

Identifiers

CAS number

78281-61-5

SMILES

CSC(C1=C(C(=CC=C1)C(=O)C2=CC=CC=C2)N)C(=O)N

InChIKey

FPRGALQPEHLMNK-UHFFFAOYSA-N

InChI

InChI=1S/C16H16N2O2S/c1-21-15(16(18)20)12-9-5-8-11(13(12)17)14(19)10-6-3-2-4-7-10/h2-9,15H,17H2,1H3,(H2,18,20)

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.83 (dd, J = 7.7, 1.6 Hz, 2H), 7.58 (m, J = 7.7, 1.6 Hz, 1H), 7.51 (dd, J = 7.7, 1.6 Hz, 1H), 7.49 (m, J = 7.7 Hz, 2H), 7.26 (dd, J = 7.7, 1.6 Hz, 1H), 6.77 (t, J = 7.7 Hz, 1H), 5.80 (br s, 2H), 4.70 (s, 1H), 3.60 (br s, 2H), 2.10 (s, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 196.7, 172.6, 146.7, 137.7, 132.1, 131.4, 130.0, 129.9, 128.1, 127.1, 124.4, 118.2, 60.2, 17.7.

[M + H]+

[M + H]+ Calcd for C16H17N2O2S 301.1005

[M + Na]+

[M + Na]+ Calcd for C16H16N2NaO2S 323.0825

[M − H]−

[M − H]− Calcd for C16H15N2O2S 299.0860

Elemental analysis

Anal. Calcd for C16H16N2O2S: C, 63.98; H, 5.37; N, 9.33; S, 10.67.

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 name

2-(2-Amino-3-benzoylphenyl)-2-(methylsulfanyl)acetamide

Work with 2-Amino-3-benzoyl-alpha-(methylthio)benzeneacetamide

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Nepafenac78281-72-847 % similar 2-Aminobenzophenone2835-77-041 % similar 1,2-Dibenzoylbenzene1159-86-040 % similar Benzeneacetic acid, 2-amino-3-benzoyl-, sodium salt, hydrate (1:1:1)61618-27-738 % similar 2-Methylbenzophenone131-58-838 % similar 2-Chlorobenzophenone5162-03-838 % similar 1-Benzoylnaphthalene642-29-538 % similar 2-Bromobenzophenone13047-06-836 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook