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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 Weight:
117.217 g/mol
Names and Synonyms:
2,2-Dimethylpropanethioamide
2,2,2-Trimethylthioacetamide
Neopentanethioamide
NSC 381432
2,2-Dimethylthiopropionamide
Thiopivalamide
2,2-Dimethylpropanethioamide
Propionamide, 2,2-dimethylthio-
Propanethioamide, 2,2-dimethyl-
Identifiers:
SMILES:
CC(C)(C)C(=N)S
InChI:
InChI=1S/C5H11NS/c1-5(2,3)4(6)7/h1-3H3,(H2,6,7)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 117.217 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 117.06122035199999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 23.85 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.9395699999999998 | RDKit |
| molecular_mass | 117.22 g/mol | Legacy Database |
| cas-canonical-smile | S=C(N)C(C)(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H11NS/c1-5(2,3)4(6)7/h1-3H3,(H2,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=FJZJUSOFGBXHCV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 117-119 °C @ Solvent: Ethyl acetate, Hexane None | Legacy Database |
| cas-name | 2,2-Dimethylpropanethioamide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.167699999999996 | RDKit |
