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Molecule
Thiosemicarbazide Hydrochloride
CAS: 4346-94-5 · CH6ClN3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4346-94-5
- Molecular Formula
- CH6ClN3S
- Molecular Mass
- 127.60 g/mol
Identifiers
CAS Registry Number
4346-94-5
SMILES
Cl.N=C(S)NN
InChI Key
LEHOGBUBQSGCOK-UHFFFAOYSA-N
InChI
InChI=1S/CH5N3S.ClH/c2-1(5)4-3;/h3H2,(H3,2,4,5);1H
Names and Synonyms
- Thiosemicarbazide Hydrochloride Synonym
- Hydrazinecarbothioamide, monohydrochloride Synonym
- Semicarbazide, thio-, monohydrochloride Synonym
- Thiosemicarbazide hydrochloride Synonym
- Thiosemicarbazide monohydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 127.60 g/mol | CAS Common Chemistry |
| 127.60000000000001 g/mol | RDKit | |
| 127.6 g/mol | RDKit | |
| 127.59 g/mol | chempirical lib | |
| Canonical SMILES | Cl.S=C(N)NN | CAS Common Chemistry |
| InChI | InChI=1S/CH5N3S.ClH/c2-1(5)4-3;/h3H2,(H3,2,4,5);1H | CAS Common Chemistry |
| InChI Key | InChIKey=LEHOGBUBQSGCOK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 190-191 °C (decomp) | CAS Common Chemistry |
| Name | Thiosemicarbazide hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | -0.2639300000000001 | RDKit |
| -0.2639 | RDKit | |
| Molar Refractivity | 31.283800000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 126.99709587199999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 127.60 g/mol. Edit any field — others recompute live.
