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N-Methyl-1-(Methylthio)-2-Nitroethenamine
CAS: 61832-41-5 | C4H8N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
61832-41-5
Molecular Formula:
C4H8N2O2S
Molecular Mass:
148.19 g/mol
Names and Synonyms:
N-Methyl-1-(Methylthio)-2-Nitroethenamine
Ethenamine, N-methyl-1-(methylthio)-2-nitro-
N-Methyl-1-(methylthio)-2-nitroethenamine
1-(Methylamino)-1-(methylthio)-2-nitroethylene
1-(Methylthio)-1-(methylamino)-2-nitroethylene
2-(Methylthio)-2-(methylamino)-1-nitroethene
2-(Methylamino)-2-(methylthio)-1-nitroethene
1-(Methylthio)-1-(methylamino)-2-nitroethene
N-Methyl-1-(methylthio)-2-nitro-1-ethenamine
1-(Methylamino)-1-(methylthio)-2-nitroethene
2-(Methylamino)-2-(methylthio)-1-nitroethylene
1-(Methylthio)-2-nitro-N-methylethyleneamine
N-Methyl-1-methylthio-2-nitroethyleneamine
Identifiers:
SMILES:
CNC(=C[N+](=O)[O-])SC
InChI:
InChI=1S/C4H8N2O2S/c1-5-4(9-2)3-6(7)8/h3,5H,1-2H3
Key Properties
Melting Point
113-115 °C @ Solvent: Ethanol, Diethyl ether
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.19 g/mol | CAS Common Chemistry |
| 148.18699999999998 g/mol | RDKit | |
| 148.030648496 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=C(SC)NC | CAS Common Chemistry |
| InChI | InChI=1S/C4H8N2O2S/c1-5-4(9-2)3-6(7)8/h3,5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YQFHPXZGXNYYLD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 113-115 °C @ Solvent: Ethanol, Diethyl ether | CAS Common Chemistry |
| Name | N-Methyl-1-(methylthio)-2-nitroethenamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 55.17 Ų | RDKit |
| LogP | 0.6443999999999999 | RDKit |
| Molar Refractivity | 37.652100000000004 | RDKit |
