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Thiosemicarbazide Hydrochloride
CAS: 4346-94-5 | CH6ClN3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4346-94-5
Molecular Formula:
CH6ClN3S
Molecular Mass:
127.60 g/mol
Names and Synonyms:
Thiosemicarbazide Hydrochloride
Hydrazinecarbothioamide, monohydrochloride
Semicarbazide, thio-, monohydrochloride
Thiosemicarbazide hydrochloride
Thiosemicarbazide monohydrochloride
Identifiers:
SMILES:
Cl.N=C(S)NN
InChI:
InChI=1S/CH5N3S.ClH/c2-1(5)4-3;/h3H2,(H3,2,4,5);1H
Key Properties
Melting Point
190-191 °C (decomp)
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 | 127.60 g/mol | CAS Common Chemistry |
| 127.60000000000001 g/mol | RDKit | |
| 126.99709587199999 g/mol | RDKit | |
| 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 |
| LogP | -0.2639300000000001 | RDKit |
| Molar Refractivity | 31.283800000000006 | RDKit |
