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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 Weight:
91.13900000000001 g/mol
Names and Synonyms:
Thiosemicarbazide
Hydrazincarbothioamide
Hydrazinesulfinamide
Carbamothioic acid, hydrazide
Aminothiourea
NSC 31792
NSC 2213
Aminohydrazinomethane-1-thione
1-Amino-2-thiourea
2-Thiosemicarbazide
1-Aminothiourea
Thiasemicarbazide
Thiocarbamoylhydrazine
Thiosemicarbazide
Isothiosemicarbazide
TSZ
TSC
N-Aminothiourea
Semicarbazide, thio-
Hydrazinecarbothioamide
Identifiers:
SMILES:
N=C(S)NN
InChI:
InChI=1S/CH5N3S/c2-1(5)4-3/h3H2,(H3,2,4,5)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 91.13900000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 91.02041815999999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.6857300000000002 | RDKit |
| molecular_mass | 91.14 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Thiosemicarbazide None | Legacy Database |
| cas-canonical-smile | S=C(N)NN None | Legacy Database |
| cas-inchi | InChI=1S/CH5N3S/c2-1(5)4-3/h3H2,(H3,2,4,5) None | Legacy Database |
| cas-inchi-key | InChIKey=BRWIZMBXBAOCCF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 183 °C None | Legacy Database |
| cas-name | Thiosemicarbazide None | Legacy Database |
| wikipedia-name | Thiosemicarbazide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 24.035800000000005 | RDKit |
