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N-Propylthiourea
CAS: 927-67-3 | C4H10N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
927-67-3
Molecular Formula:
C4H10N2S
Molecular Weight:
118.205 g/mol
Names and Synonyms:
N-Propylthiourea
Thiourea, N-propyl-
Urea, 1-propyl-2-thio-
Thiourea, propyl-
N-Propylthiourea
Propylthiourea
1-Propyl-2-thiourea
Identifiers:
SMILES:
CCCNC(=N)S
InChI:
InChI=1S/C4H10N2S/c1-2-3-6-4(5)7/h2-3H2,1H3,(H3,5,6,7)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| cas-inchi | InChI=1S/C4H10N2S/c1-2-3-6-4(5)7/h2-3H2,1H3,(H3,5,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=UHGKYJXJYJWDAM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 109 °C None | Legacy Database |
| cas-name | N-Propylthiourea None | Legacy Database |
| cas-canonical-smile | S=C(N)NCCC None | Legacy Database |
| molecular_mass | 118.21 g/mol | Legacy Database |
| LogP | 0.8505699999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 118.205 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 118.05646931999999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 35.88 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.00639999999999 | RDKit |
