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Molecule
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
Identifiers
CAS Registry Number
3766-55-0
SMILES
C=CCN=C(S)NN
InChI Key
CZLPCLANGIXFIE-UHFFFAOYSA-N
InChI
InChI=1S/C4H9N3S/c1-2-3-6-4(8)7-5/h2H,1,3,5H2,(H2,6,7,8)
Names and Synonyms
- 4-Allylthiosemicarbazide Synonym
- Hydrazinecarbothioamide, N-2-propen-1-yl- Synonym
- Semicarbazide, 4-allyl-3-thio- Synonym
- Hydrazinecarbothioamide, N-2-propenyl- Synonym
- N-2-Propen-1-ylhydrazinecarbothioamide Synonym
- N-Allylthiosemicarbazide Synonym
- Allylthiosemicarbazide Synonym
- 4-Allylthiosemicarbazide Synonym
- 4-Allyl-3-thiosemicarbazide Synonym
- N-(2-Propenyl)hydrazinecarbothioamide Synonym
- NSC 75830 Synonym
- 4-(2-Propenyl)hydrazinethiocarbamide Synonym
- 4-Propenylthiosemicarbazide Synonym
- 1-Amino-3-prop-2-enylthiourea Synonym
- 1-Amino-3-(prop-2-en-1-yl)thiourea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 131.20 g/mol | CAS Common Chemistry |
| 131.20399999999998 g/mol | RDKit | |
| 131.204 g/mol | RDKit | |
| 131.197 g/mol | chempirical lib | |
| 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 |
| -0.0785 | RDKit | |
| Molar Refractivity | 38.8081 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 131.051718288 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
External Resources
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MW = 131.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H9N3S.
