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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 Weight:
148.18699999999998 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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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5
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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 | 148.18699999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 148.030648496 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 55.17 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.6443999999999999 | RDKit |
| molecular_mass | 148.19 g/mol | Legacy Database |
| cas-canonical-smile | O=N(=O)C=C(SC)NC None | Legacy Database |
| cas-inchi | InChI=1S/C4H8N2O2S/c1-5-4(9-2)3-6(7)8/h3,5H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=YQFHPXZGXNYYLD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 113-115 °C @ Solvent: Ethanol, Diethyl ether None | Legacy Database |
| cas-name | N-Methyl-1-(methylthio)-2-nitroethenamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.652100000000004 | RDKit |
