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Molecule
Thiourea
CAS: 62-56-6 · CH4N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 62-56-6
- Molecular Formula
- CH4N2S
- Molecular Mass
- 76.12 g/mol
Identifiers
CAS Registry Number
62-56-6
SMILES
N=C(N)S
InChI Key
UMGDCJDMYOKAJW-UHFFFAOYSA-N
InChI
InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)
Names and Synonyms
- Thiourea Synonym
- Thiourea Synonym
- Urea, thio- Synonym
- Pseudourea, 2-thio- Synonym
- Pseudourea (NH2.C(OH):NH), thio- Synonym
- Thiocarbamide Synonym
- THU Synonym
- β-Thiopseudourea Synonym
- 2-Thiourea Synonym
- Pseudothiourea Synonym
- Isothiourea Synonym
- TsIZP 34 Synonym
- NSC 5033 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 76.12 g/mol | CAS Common Chemistry |
| 76.124 g/mol | RDKit | |
| 76.117 g/mol | chempirical lib | |
| Density | 1.41 g/cm³ | CAS Common Chemistry |
| 1.405 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Thiourea | CAS Common Chemistry |
| Canonical SMILES | S=C(N)N | CAS Common Chemistry |
| InChI | InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=UMGDCJDMYOKAJW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 176-178 °C | CAS Common Chemistry |
| Name | Thiourea | CAS Common Chemistry |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.870000000000005 Ų | RDKit |
| 49.87 Ų | RDKit | |
| LogP | -0.19032999999999978 | RDKit |
| -0.1903 | RDKit | |
| Molar Refractivity | 20.900100000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 76.009519128 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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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Quick conversion
MW = 76.12 g/mol; density = 1.410 g/mL. Edit any field — others recompute live.
