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Molecule
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 Mass
- 106.15 g/mol
Identifiers
CAS Registry Number
2231-57-4
SMILES
NN=C(S)NN
InChI Key
LJTFFORYSFGNCT-UHFFFAOYSA-N
InChI
InChI=1S/CH6N4S/c2-4-1(6)5-3/h2-3H2,(H2,4,5,6)
Names and Synonyms
- Thiocarbohydrazide Common Name
- Carbonothioic dihydrazide Synonym
- Carbohydrazide, thio- Synonym
- TCH Synonym
- Thiocarbohydrazide Synonym
- Hydrazinecarbohydrazonothioic acid Synonym
- 1,3-Diamino-2-thiourea Synonym
- Thiocarbonohydrazide Synonym
- Thiocarbonic dihydrazide Synonym
- Thiocarbazide Synonym
- NSC 689 Synonym
- 1,3-Diaminothiourea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 106.15 g/mol | CAS Common Chemistry |
| 106.15400000000001 g/mol | RDKit | |
| 106.154 g/mol | RDKit | |
| 106.147 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Thiocarbohydrazide | CAS Common Chemistry |
| Canonical SMILES | S=C(NN)NN | CAS Common Chemistry |
| InChI | InChI=1S/CH6N4S/c2-4-1(6)5-3/h2-3H2,(H2,4,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=LJTFFORYSFGNCT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 170 °C (decomp) | CAS Common Chemistry |
| Name | Thiocarbohydrazide | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 76.42999999999999 Ų | RDKit |
| 76.43 Ų | RDKit | |
| LogP | -1.3908 | RDKit |
| Molar Refractivity | 27.931500000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 106.03131719199999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 106.15 g/mol. Edit any field — others recompute live.
