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N-Phenylethanethioamide
CAS: 637-53-6 | C8H9NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
637-53-6
Molecular Formula:
C8H9NS
Molecular Mass:
151.23 g/mol
Names and Synonyms:
N-Phenylethanethioamide
Ethanethioamide, N-phenyl-
Acetanilide, thio-
N-Phenylethanethioamide
Thioacetanilide
N-Phenylthioacetamide
NSC 36984
Identifiers:
SMILES:
CC(S)=Nc1ccccc1
InChI:
InChI=1S/C8H9NS/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)
Key Properties
Melting Point
76-79 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.23 g/mol | CAS Common Chemistry |
| 151.23399999999998 g/mol | RDKit | |
| 151.045570288 g/mol | RDKit | |
| Canonical SMILES | S=C(NC=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NS/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=MWCGLTCRJJFXKR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 76-79 °C | CAS Common Chemistry |
| Name | N-Phenylethanethioamide | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.36 Ų | RDKit |
| LogP | 2.6663000000000006 | RDKit |
| Molar Refractivity | 48.197000000000024 | RDKit |
