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Thiocarbohydrazide
CAS: 2231-57-4 | CH6N4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2231-57-4
Molecular Formula:
CH6N4S
Molecular Weight:
106.15400000000001 g/mol
Names and Synonyms:
Thiocarbohydrazide
1,3-Diaminothiourea
NSC 689
Thiocarbazide
Thiocarbonic dihydrazide
Thiocarbonohydrazide
1,3-Diamino-2-thiourea
Hydrazinecarbohydrazonothioic acid
Thiocarbohydrazide
TCH
Carbohydrazide, thio-
Carbonothioic dihydrazide
Identifiers:
SMILES:
NN=C(S)NN
InChI:
InChI=1S/CH6N4S/c2-4-1(6)5-3/h2-3H2,(H2,4,5,6)
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 |
|---|---|---|
| molecular_mass | 106.15 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Thiocarbohydrazide None | Legacy Database |
| cas-canonical-smile | S=C(NN)NN None | Legacy Database |
| cas-inchi | InChI=1S/CH6N4S/c2-4-1(6)5-3/h2-3H2,(H2,4,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=LJTFFORYSFGNCT-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 170 °C (decomp) None | Legacy Database |
| cas-name | Thiocarbohydrazide None | Legacy Database |
| wikipedia-name | Thiocarbohydrazide None | Legacy Database |
| LogP | -1.3908 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 106.15400000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 106.03131719199999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 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 | 76.42999999999999 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.931500000000007 | RDKit |
