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Thiosemicarbazide
CAS: 79-19-6 | CH5N3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
79-19-6
Molecular Formula:
CH5N3S
Molecular Mass:
91.14 g/mol
Names and Synonyms:
Thiosemicarbazide
Hydrazinecarbothioamide
Semicarbazide, thio-
N-Aminothiourea
TSC
TSZ
Isothiosemicarbazide
Thiosemicarbazide
Thiocarbamoylhydrazine
Thiasemicarbazide
1-Aminothiourea
2-Thiosemicarbazide
1-Amino-2-thiourea
Aminohydrazinomethane-1-thione
NSC 2213
NSC 31792
Aminothiourea
Carbamothioic acid, hydrazide
Hydrazinesulfinamide
Hydrazincarbothioamide
Identifiers:
SMILES:
N=C(S)NN
InChI:
InChI=1S/CH5N3S/c2-1(5)4-3/h3H2,(H3,2,4,5)
Key Properties
Melting Point
183 °C
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 | 91.14 g/mol | CAS Common Chemistry |
| 91.13900000000001 g/mol | RDKit | |
| 91.02041815999999 g/mol | RDKit | |
| 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 |
| LogP | -0.6857300000000002 | RDKit |
| Molar Refractivity | 24.035800000000005 | RDKit |
