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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 Weight:
76.124 g/mol
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
Identifiers:
SMILES:
N=C(N)S
InChI:
InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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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 | 76.12 g/mol | Legacy Database |
| density | 1.41 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Thiourea None | Legacy Database |
| cas-canonical-smile | S=C(N)N None | Legacy Database |
| cas-density | 1.405 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4) None | Legacy Database |
| cas-inchi-key | InChIKey=UMGDCJDMYOKAJW-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 176-178 °C None | Legacy Database |
| cas-name | Thiourea None | Legacy Database |
| wikipedia-name | Thiourea None | Legacy Database |
| LogP | -0.19032999999999978 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 76.124 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 76.009519128 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 4 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 3 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 | 49.870000000000005 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 20.900100000000005 | RDKit |