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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 Weight:
127.60000000000001 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
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| cas-inchi | InChI=1S/CH5N3S.ClH/c2-1(5)4-3;/h3H2,(H3,2,4,5);1H None | Legacy Database |
| cas-canonical-smile | Cl.S=C(N)NN None | Legacy Database |
| molecular_mass | 127.60 g/mol | Legacy Database |
| cas-inchi-key | InChIKey=LEHOGBUBQSGCOK-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 190-191 °C (decomp) None | Legacy Database |
| cas-name | Thiosemicarbazide hydrochloride None | Legacy Database |
| LogP | -0.2639300000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 127.60000000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 126.99709587199999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 4 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 61.900000000000006 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.283800000000006 | RDKit |
