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Acetic Acid, 2-(Aminothioxomethyl)Hydrazide
CAS: 2302-88-7 | C3H7N3OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2302-88-7
Molecular Formula:
C3H7N3OS
Molecular Weight:
133.17600000000002 g/mol
Names and Synonyms:
Acetic Acid, 2-(Aminothioxomethyl)Hydrazide
2-Acetylhydrazinecarbothioamide
NSC 202518
1-Acetyl-3-thiosemicarbazide
Acetylthiosemicarbazide
1-Acetylthiosemicarbazide
N-Acetylthiosemicarbazide
Semicarbazide, 1-acetyl-3-thio-
Acetic acid, 2-(aminothioxomethyl)hydrazide
Identifiers:
SMILES:
CC(O)=NNC(=N)S
InChI:
InChI=1S/C3H7N3OS/c1-2(7)5-6-3(4)8/h1H3,(H,5,7)(H3,4,6,8)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 133.18 g/mol | Legacy Database |
| cas-canonical-smile | O=C(NNC(=S)N)C None | Legacy Database |
| cas-inchi | InChI=1S/C3H7N3OS/c1-2(7)5-6-3(4)8/h1H3,(H,5,7)(H3,4,6,8) None | Legacy Database |
| cas-inchi-key | InChIKey=NSIMQTOXNOFWBP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 157 °C None | Legacy Database |
| cas-name | Acetic acid, 2-(aminothioxomethyl)hydrazide None | Legacy Database |
| LogP | 0.33196999999999993 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 133.17600000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 133.030982844 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 4 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 68.47 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.5862 | RDKit |
