Back to Search
Allylthiourea
CAS: 109-57-9 | C4H8N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
109-57-9
Molecular Formula:
C4H8N2S
Molecular Mass:
116.19 g/mol
Names and Synonyms:
Allylthiourea
Thiourea, N-2-propen-1-yl-
Urea, 1-allyl-2-thio-
Thiourea, 2-propenyl-
N-2-Propen-1-ylthiourea
Allylthiourea
Aminosin
Rhodalline
Thiosinamine
1-Allyl-2-thiourea
U 19571
N-Allylthiourea
Allylthiocarbamide
1-Allylthiourea
Thiosinamin
Rhodallin
2-Propenylthiourea
NSC 1915
(Prop-2-en-1-yl)thiourea
Identifiers:
SMILES:
C=CCNC(=N)S
InChI:
InChI=1S/C4H8N2S/c1-2-3-6-4(5)7/h2H,1,3H2,(H3,5,6,7)
Key Properties
Melting Point
78 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.19 g/mol | CAS Common Chemistry |
| 116.18899999999998 g/mol | RDKit | |
| 116.04081925599999 g/mol | RDKit | |
| Canonical SMILES | S=C(N)NCC=C | CAS Common Chemistry |
| InChI | InChI=1S/C4H8N2S/c1-2-3-6-4(5)7/h2H,1,3H2,(H3,5,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=HTKFORQRBXIQHD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 78 °C | CAS Common Chemistry |
| Name | Allylthiourea | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.88 Ų | RDKit |
| LogP | 0.6265699999999998 | RDKit |
| Molar Refractivity | 34.9124 | RDKit |
