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3-Methylbenzenecarbothioamide
CAS: 2362-63-2 | C8H9NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2362-63-2
Molecular Formula:
C8H9NS
Molecular Weight:
151.234 g/mol
Names and Synonyms:
3-Methylbenzenecarbothioamide
3-Methylbenzene-1-carbothioamide
3-Methylbenzothioamide
3-Methylthiobenzamide
m-Toluthioamide
m-Methylthiobenzamide
3-Methylbenzenecarbothioamide
m-Toluamide, thio-
Benzenecarbothioamide, 3-methyl-
Identifiers:
SMILES:
Cc1cccc(C(=N)S)c1
InChI:
InChI=1S/C8H9NS/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H2,9,10)
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 151.23 g/mol | Legacy Database |
| cas-canonical-smile | S=C(N)C1=CC=CC(=C1)C | Legacy Database | |
| cas-inchi | InChI=1S/C8H9NS/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H2,9,10) | Legacy Database | |
| cas-inchi-key | InChIKey=NUFFXGAGGYWFAV-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 89-90 °C @ Solvent: Ethanol | Legacy Database | |
| cas-name | 3-Methylbenzenecarbothioamide | Legacy Database | |
| LogP | 2.25019 | RDKit | |
| Molecular | Molecular Weight | 151.234 g/mol | RDKit |
| Exact | Exact Molecular Weight | 151.045570288 g/mol | RDKit |
| Heavy | Heavy Atom Count | 10 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 23.85 Ų | RDKit |
| Molar | Molar Refractivity | 46.99370000000002 | RDKit |
