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Acetone Thiosemicarbazone
CAS: 1752-30-3 | C4H9N3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1752-30-3
Molecular Formula:
C4H9N3S
Molecular Mass:
131.20 g/mol
Names and Synonyms:
Acetone Thiosemicarbazone
Hydrazinecarbothioamide, 2-(1-methylethylidene)-
Acetone, thiosemicarbazone
2-(1-Methylethylidene)hydrazinecarbothioamide
Thiosemicarbazone acetone
Dimethyl ketone thiosemicarbazone
NSC 711
ATS
ATSC
(Propan-2-ylideneamino)thiourea
[(Propan-2-ylidene)amino]thiourea
Identifiers:
SMILES:
CC(C)=NNC(=N)S
InChI:
InChI=1S/C4H9N3S/c1-3(2)6-7-4(5)8/h1-2H3,(H3,5,7,8)
Key Properties
Melting Point
179 °C
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 | 131.20 g/mol | CAS Common Chemistry |
| 131.204 g/mol | RDKit | |
| 131.051718288 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Acetone_thiosemicarbazone | CAS Common Chemistry |
| Canonical SMILES | S=C(N)NN=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H9N3S/c1-3(2)6-7-4(5)8/h1-2H3,(H3,5,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=FQUDPIIGGVBZEQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 179 °C | CAS Common Chemistry |
| Name | 2-(1-Methylethylidene)hydrazinecarbothioamide | CAS Common Chemistry |
| Acetone thiosemicarbazone | CAS Common Chemistry | |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 48.24 Ų | RDKit |
| LogP | 0.8363699999999998 | RDKit |
| Molar Refractivity | 38.631400000000006 | RDKit |
