Back to Search
4-Methoxybenzenecarbothioamide
CAS: 2362-64-3 | C8H9NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2362-64-3
Molecular Formula:
C8H9NOS
Molecular Mass:
167.23 g/mol
Names and Synonyms:
4-Methoxybenzenecarbothioamide
Benzenecarbothioamide, 4-methoxy-
p-Anisamide, thio-
4-Methoxybenzenecarbothioamide
p-Methoxythiobenzamide
4-Methoxythiobenzamide
p-Methoxybenzothiamide
Thio-p-anisamide
4-Methoxybenzothioamide
Identifiers:
SMILES:
COc1ccc(C(N)=S)cc1
InChI:
InChI=1S/C8H9NOS/c1-10-7-4-2-6(3-5-7)8(9)11/h2-5H,1H3,(H2,9,11)
Key Properties
Melting Point
98.7-99 °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 | 167.23 g/mol | CAS Common Chemistry |
| 167.233 g/mol | RDKit | |
| 167.040484908 g/mol | RDKit | |
| Canonical SMILES | S=C(N)C1=CC=C(OC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NOS/c1-10-7-4-2-6(3-5-7)8(9)11/h2-5H,1H3,(H2,9,11) | CAS Common Chemistry |
| InChI Key | InChIKey=WKWVTPKUHJOVTI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 98.7-99 °C | CAS Common Chemistry |
| Name | 4-Methoxybenzenecarbothioamide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.25 Ų | RDKit |
| LogP | 1.3294 | RDKit |
| Molar Refractivity | 48.88140000000001 | RDKit |
