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1-Allyl-3-(2-Hydroxyethyl)-2-Thiourea
CAS: 105-81-7 | C6H12N2OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
105-81-7
Molecular Formula:
C6H12N2OS
Molecular Mass:
160.24 g/mol
Names and Synonyms:
1-Allyl-3-(2-Hydroxyethyl)-2-Thiourea
Thiourea, N-(2-hydroxyethyl)-N′-2-propen-1-yl-
Urea, 1-allyl-3-(2-hydroxyethyl)-2-thio-
Thiourea, N-(2-hydroxyethyl)-N′-2-propenyl-
N-(2-Hydroxyethyl)-N′-2-propen-1-ylthiourea
1-Allyl-3-(2-hydroxyethyl)-2-thiourea
N-Allyl-N′-(β-hydroxyethyl)thiourea
3-(2-Hydroxyethyl)-1-allyl-2-thiourea
NSC 70444
1-Allyl-3-(2-hydroxyethyl)thiourea
N-(2-Hydroxyethyl)-N′-2-propenylthiourea
N-Allyl-N′-(2-hydroxyethyl)thiourea
1-(2-Hydroxyethyl)-3-prop-2-enylthiourea
1-(2-Hydroxyethyl)-3-(prop-2-en-1-yl)thiourea
Identifiers:
SMILES:
C=CCN=C(S)NCCO
InChI:
InChI=1S/C6H12N2OS/c1-2-3-7-6(10)8-4-5-9/h2,9H,1,3-5H2,(H2,7,8,10)
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 | 160.24 g/mol | CAS Common Chemistry |
| 160.24199999999996 g/mol | RDKit | |
| 160.067034004 g/mol | RDKit | |
| Canonical SMILES | S=C(NCC=C)NCCO | CAS Common Chemistry |
| InChI | InChI=1S/C6H12N2OS/c1-2-3-7-6(10)8-4-5-9/h2,9H,1,3-5H2,(H2,7,8,10) | CAS Common Chemistry |
| InChI Key | InChIKey=VUVPNTYTOUGMDG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Allyl-3-(2-hydroxyethyl)-2-thiourea | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.620000000000005 Ų | RDKit |
| LogP | 0.04009999999999997 | RDKit |
| Molar Refractivity | 46.573500000000024 | RDKit |
