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Molecule
Thiosemicarbazide
CAS: 79-19-6 · CH5N3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 79-19-6
- Molecular Formula
- CH5N3S
- Molecular Mass
- 91.14 g/mol
Identifiers
CAS Registry Number
79-19-6
SMILES
N=C(S)NN
InChI Key
BRWIZMBXBAOCCF-UHFFFAOYSA-N
InChI
InChI=1S/CH5N3S/c2-1(5)4-3/h3H2,(H3,2,4,5)
Names and Synonyms
- Thiosemicarbazide Common Name
- Hydrazinecarbothioamide Synonym
- Semicarbazide, thio- Synonym
- N-Aminothiourea Synonym
- TSC Synonym
- TSZ Synonym
- Isothiosemicarbazide Synonym
- Thiosemicarbazide Synonym
- Thiocarbamoylhydrazine Synonym
- Thiasemicarbazide Synonym
- 1-Aminothiourea Synonym
- 2-Thiosemicarbazide Synonym
- 1-Amino-2-thiourea Synonym
- Aminohydrazinomethane-1-thione Synonym
- NSC 2213 Synonym
- NSC 31792 Synonym
- Aminothiourea Synonym
- Carbamothioic acid, hydrazide Synonym
- Hydrazinesulfinamide Synonym
- Hydrazincarbothioamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 91.14 g/mol | CAS Common Chemistry |
| 91.13900000000001 g/mol | RDKit | |
| 91.139 g/mol | RDKit | |
| 91.132 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Thiosemicarbazide | CAS Common Chemistry |
| Canonical SMILES | S=C(N)NN | CAS Common Chemistry |
| InChI | InChI=1S/CH5N3S/c2-1(5)4-3/h3H2,(H3,2,4,5) | CAS Common Chemistry |
| InChI Key | InChIKey=BRWIZMBXBAOCCF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 183 °C | CAS Common Chemistry |
| Name | Thiosemicarbazide | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 61.900000000000006 Ų | RDKit |
| 61.9 Ų | RDKit | |
| LogP | -0.6857300000000002 | RDKit |
| -0.6857 | RDKit | |
| Molar Refractivity | 24.035800000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 91.02041815999999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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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.
External Resources
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MW = 91.14 g/mol. Edit any field — others recompute live.
