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Molecule
4-(1,1-Dimethylethyl)Benzenecarbothioamide
CAS: 57774-77-3 · C11H15NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 57774-77-3
- Molecular Formula
- C11H15NS
- Molecular Mass
- 193.31 g/mol
Identifiers
CAS Registry Number
57774-77-3
SMILES
CC(C)(C)c1ccc(C(N)=S)cc1
InChI Key
HZODWYBXBKXJLB-UHFFFAOYSA-N
InChI
InChI=1S/C11H15NS/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H2,12,13)
Names and Synonyms
- 4-(1,1-Dimethylethyl)Benzenecarbothioamide Systematic Name
- Benzenecarbothioamide, 4-(1,1-dimethylethyl)- Synonym
- 4-(1,1-Dimethylethyl)benzenecarbothioamide Synonym
- 4-(tert-Butyl)thiobenzamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.31 g/mol | CAS Common Chemistry |
| 193.31499999999997 g/mol | RDKit | |
| 193.315 g/mol | RDKit | |
| 193.308 g/mol | chempirical lib | |
| Canonical SMILES | S=C(N)C1=CC=C(C=C1)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H15NS/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H2,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=HZODWYBXBKXJLB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 145.5-147.5 °C | CAS Common Chemistry |
| Name | 4-(1,1-Dimethylethyl)benzenecarbothioamide | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.6183000000000005 | RDKit |
| 2.6183 | RDKit | |
| Molar Refractivity | 61.02940000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 193.09252048 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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|---|
200 ppm
180
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| 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 = 193.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H15NS.
