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Molecule
4-Methylbenzenecarbothioamide
CAS: 2362-62-1 · C8H9NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2362-62-1
- Molecular Formula
- C8H9NS
- Molecular Mass
- 151.23 g/mol
Identifiers
CAS Registry Number
2362-62-1
SMILES
Cc1ccc(C(N)=S)cc1
InChI Key
QXYZSNGZMDVLKN-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NS/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H2,9,10)
Names and Synonyms
- 4-Methylbenzenecarbothioamide Systematic Name
- Benzenecarbothioamide, 4-methyl- Synonym
- p-Toluamide, thio- Synonym
- 4-Methylbenzenecarbothioamide Synonym
- p-Methylthiobenzamide Synonym
- p-Methylthiobenzoylamide Synonym
- 4-Methylthiobenzamide Synonym
- p-Methylbenzothiamide Synonym
- Thio-p-toluamide Synonym
- p-Methylbenzenecarbothioamide Synonym
- 4-Methylbenzothioamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.23 g/mol | CAS Common Chemistry |
| 151.23400000000004 g/mol | RDKit | |
| 151.234 g/mol | RDKit | |
| 151.227 g/mol | chempirical lib | |
| Canonical SMILES | S=C(N)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NS/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H2,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=QXYZSNGZMDVLKN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 87.5-88.5 °C | CAS Common Chemistry |
| Name | 4-Methylbenzenecarbothioamide | 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 | 26.02 Ų | RDKit |
| LogP | 1.62922 | RDKit |
| 1.6292 | RDKit | |
| Molar Refractivity | 47.066400000000016 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
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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.
