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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
Names and Synonyms:
4-(1,1-Dimethylethyl)Benzenecarbothioamide
Benzenecarbothioamide, 4-(1,1-dimethylethyl)-
4-(1,1-Dimethylethyl)benzenecarbothioamide
4-(tert-Butyl)thiobenzamide
Identifiers:
SMILES:
CC(C)(C)c1ccc(C(N)=S)cc1
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)
Key Properties
Melting Point
145.5-147.5 °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 | 193.31 g/mol | CAS Common Chemistry |
| 193.31499999999997 g/mol | RDKit | |
| 193.09252048 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 61.02940000000003 | RDKit |
