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2,2-Dimethylpropanethioamide
CAS: 630-22-8 | C5H11NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
630-22-8
Molecular Formula:
C5H11NS
Molecular Mass:
117.22 g/mol
Names and Synonyms:
2,2-Dimethylpropanethioamide
Propanethioamide, 2,2-dimethyl-
Propionamide, 2,2-dimethylthio-
2,2-Dimethylpropanethioamide
Thiopivalamide
2,2-Dimethylthiopropionamide
NSC 381432
Neopentanethioamide
2,2,2-Trimethylthioacetamide
Identifiers:
SMILES:
CC(C)(C)C(=N)S
InChI:
InChI=1S/C5H11NS/c1-5(2,3)4(6)7/h1-3H3,(H2,6,7)
Key Properties
Melting Point
117-119 °C @ Solvent: Ethyl acetate, Hexane
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 | 117.22 g/mol | CAS Common Chemistry |
| 117.217 g/mol | RDKit | |
| 117.06122035199999 g/mol | RDKit | |
| Canonical SMILES | S=C(N)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H11NS/c1-5(2,3)4(6)7/h1-3H3,(H2,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=FJZJUSOFGBXHCV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 117-119 °C @ Solvent: Ethyl acetate, Hexane | CAS Common Chemistry |
| Name | 2,2-Dimethylpropanethioamide | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.85 Ų | RDKit |
| LogP | 1.9395699999999998 | RDKit |
| Molar Refractivity | 36.167699999999996 | RDKit |
