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N-(1,1-Dimethylethyl)Thiourea
CAS: 7204-48-0 | C5H12N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7204-48-0
Molecular Formula:
C5H12N2S
Molecular Weight:
132.232 g/mol
Names and Synonyms:
N-(1,1-Dimethylethyl)Thiourea
Thiourea, N-(1,1-dimethylethyl)-
Urea, 1-tert-butyl-2-thio-
Thiourea, (1,1-dimethylethyl)-
N-(1,1-Dimethylethyl)thiourea
1-tert-Butylthiourea
1-tert-Butyl-2-thiourea
N-tert-Butylthiourea
tert-Butylthiourea
Identifiers:
SMILES:
CC(C)(C)NC(=N)S
InChI:
InChI=1S/C5H12N2S/c1-5(2,3)7-4(6)8/h1-3H3,(H3,6,7,8)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 132.232 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 132.072119384 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 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 | 35.88 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.23907 | RDKit |
| molecular_mass | 132.23 g/mol | Legacy Database |
| cas-canonical-smile | S=C(N)NC(C)(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H12N2S/c1-5(2,3)7-4(6)8/h1-3H3,(H3,6,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=RYOCWONLFFPYMN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 171-172 °C (decomp) @ Solvent: Water None | Legacy Database |
| cas-name | N-(1,1-Dimethylethyl)thiourea None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.601400000000005 | RDKit |
