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Molecule
3-Methylbenzenecarbothioamide
CAS: 2362-63-2 · C8H9NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2362-63-2
- Molecular Formula
- C8H9NS
- Molecular Mass
- 151.23 g/mol
Identifiers
CAS Registry Number
2362-63-2
SMILES
Cc1cccc(C(=N)S)c1
InChI Key
NUFFXGAGGYWFAV-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NS/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H2,9,10)
Names and Synonyms
- 3-Methylbenzenecarbothioamide Systematic Name
- Benzenecarbothioamide, 3-methyl- Synonym
- m-Toluamide, thio- Synonym
- 3-Methylbenzenecarbothioamide Synonym
- m-Methylthiobenzamide Synonym
- m-Toluthioamide Synonym
- 3-Methylthiobenzamide Synonym
- 3-Methylbenzothioamide Synonym
- 3-Methylbenzene-1-carbothioamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.23 g/mol | CAS Common Chemistry |
| 151.234 g/mol | RDKit | |
| 151.227 g/mol | chempirical lib | |
| Canonical SMILES | S=C(N)C1=CC=CC(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NS/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H2,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=NUFFXGAGGYWFAV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 89-90 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 3-Methylbenzenecarbothioamide | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.85 Ų | RDKit |
| LogP | 2.25019 | RDKit |
| 2.2502 | RDKit | |
| Molar Refractivity | 46.99370000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 151.045570288 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 151.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9NS.
