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Molecule
Dithiourea
CAS: 142-46-1 · C2H6N4S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 142-46-1
- Molecular Formula
- C2H6N4S2
- Molecular Mass
- 150.23 g/mol
Identifiers
CAS Registry Number
142-46-1
SMILES
N=C(S)NNC(=N)S
InChI Key
KCOYHFNCTWXETP-UHFFFAOYSA-N
InChI
InChI=1S/C2H6N4S2/c3-1(7)5-6-2(4)8/h(H3,3,5,7)(H3,4,6,8)
Names and Synonyms
- Dithiourea Common Name
- 1,2-Hydrazinedicarbothioamide Synonym
- Biurea, 2,5-dithio- Synonym
- Bithiourea Synonym
- Dithiobiurea Synonym
- 2,5-Dithiodiurea Synonym
- Dithiocarbamoylhydrazine Synonym
- Dithiourea Synonym
- 2,5-Dithiobiurea Synonym
- 1,2-Dithiocarbamoylhydrazine Synonym
- 1,2-Bis(thiocarbamoyl)hydrazine Synonym
- NSC 3511 Synonym
- (Carbamothioylamino)thiourea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.23 g/mol | CAS Common Chemistry |
| 150.232 g/mol | RDKit | |
| 150.218 g/mol | chempirical lib | |
| Canonical SMILES | S=C(N)NNC(=S)N | CAS Common Chemistry |
| InChI | InChI=1S/C2H6N4S2/c3-1(7)5-6-2(4)8/h(H3,3,5,7)(H3,4,6,8) | CAS Common Chemistry |
| InChI Key | InChIKey=KCOYHFNCTWXETP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 233 °C | CAS Common Chemistry |
| Name | Dithiourea | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 71.76 Ų | RDKit |
| LogP | -0.1902600000000001 | RDKit |
| -0.1903 | RDKit | |
| Molar Refractivity | 39.696799999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 150.003388192 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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 = 150.23 g/mol. Edit any field — others recompute live.
