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Aminosin
CAS: 109-57-9 | C4H8N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
109-57-9
Molecular Formula:
C4H8N2S
Molecular Weight:
116.18899999999998 g/mol
Names and Synonyms:
Aminosin
Rhodalline
Allylthiourea
Thiourea, N-2-propen-1-yl-
Urea, 1-allyl-2-thio-
Thiourea, 2-propenyl-
N-2-Propen-1-ylthiourea
Allylthiourea
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)
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 | 116.18899999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 116.04081925599999 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.6265699999999998 | RDKit |
| molecular_mass | 116.19 g/mol | Legacy Database |
| cas-canonical-smile | S=C(N)NCC=C None | Legacy Database |
| cas-inchi | InChI=1S/C4H8N2S/c1-2-3-6-4(5)7/h2H,1,3H2,(H3,5,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=HTKFORQRBXIQHD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 78 °C None | Legacy Database |
| cas-name | Allylthiourea None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.9124 | RDKit |
