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4-Allylthiosemicarbazide
CAS: 3766-55-0 | C4H9N3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3766-55-0
Molecular Formula:
C4H9N3S
Molecular Mass:
131.20 g/mol
Names and Synonyms:
4-Allylthiosemicarbazide
Hydrazinecarbothioamide, N-2-propen-1-yl-
Semicarbazide, 4-allyl-3-thio-
Hydrazinecarbothioamide, N-2-propenyl-
N-2-Propen-1-ylhydrazinecarbothioamide
N-Allylthiosemicarbazide
Allylthiosemicarbazide
4-Allylthiosemicarbazide
4-Allyl-3-thiosemicarbazide
N-(2-Propenyl)hydrazinecarbothioamide
NSC 75830
4-(2-Propenyl)hydrazinethiocarbamide
4-Propenylthiosemicarbazide
1-Amino-3-prop-2-enylthiourea
1-Amino-3-(prop-2-en-1-yl)thiourea
Identifiers:
SMILES:
C=CCN=C(S)NN
InChI:
InChI=1S/C4H9N3S/c1-2-3-6-4(8)7-5/h2H,1,3,5H2,(H2,6,7,8)
Key Properties
Melting Point
123.5-124.5 °C @ Solvent: Water
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 |
| 131.20399999999998 g/mol | RDKit | |
| 131.051718288 g/mol | RDKit | |
| Canonical SMILES | S=C(NN)NCC=C | CAS Common Chemistry |
| InChI | InChI=1S/C4H9N3S/c1-2-3-6-4(8)7-5/h2H,1,3,5H2,(H2,6,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=CZLPCLANGIXFIE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 123.5-124.5 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 4-Allylthiosemicarbazide | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 50.41 Ų | RDKit |
| LogP | -0.07850000000000013 | RDKit |
| Molar Refractivity | 38.8081 | RDKit |
