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Dithiourea
CAS: 142-46-1 | C2H6N4S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
142-46-1
Molecular Formula:
C2H6N4S2
Molecular Weight:
150.232 g/mol
Names and Synonyms:
Dithiourea
2,5-Dithiodiurea
Dithiobiurea
Bithiourea
Biurea, 2,5-dithio-
1,2-Hydrazinedicarbothioamide
(Carbamothioylamino)thiourea
NSC 3511
1,2-Bis(thiocarbamoyl)hydrazine
1,2-Dithiocarbamoylhydrazine
2,5-Dithiobiurea
Dithiourea
Dithiocarbamoylhydrazine
Identifiers:
SMILES:
N=C(S)NNC(=N)S
InChI:
InChI=1S/C2H6N4S2/c3-1(7)5-6-2(4)8/h(H3,3,5,7)(H3,4,6,8)
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 150.23 g/mol | Legacy Database |
| cas-canonical-smile | S=C(N)NNC(=S)N | Legacy Database | |
| cas-inchi | InChI=1S/C2H6N4S2/c3-1(7)5-6-2(4)8/h(H3,3,5,7)(H3,4,6,8) | Legacy Database | |
| cas-inchi-key | InChIKey=KCOYHFNCTWXETP-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 233 °C | Legacy Database | |
| cas-name | Dithiourea | Legacy Database | |
| LogP | -0.1902600000000001 | RDKit | |
| Molecular | Molecular Weight | 150.232 g/mol | RDKit |
| Exact | Exact Molecular Weight | 150.003388192 g/mol | RDKit |
| Heavy | Heavy Atom Count | 8 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 6 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 71.76 Ų | RDKit |
| Molar | Molar Refractivity | 39.696799999999996 | RDKit |
