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Molecule
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
Identifiers
CAS Registry Number
105-81-7
SMILES
C=CCN=C(S)NCCO
InChI Key
VUVPNTYTOUGMDG-UHFFFAOYSA-N
InChI
InChI=1S/C6H12N2OS/c1-2-3-7-6(10)8-4-5-9/h2,9H,1,3-5H2,(H2,7,8,10)
Names and Synonyms
- 1-Allyl-3-(2-Hydroxyethyl)-2-Thiourea Systematic Name
- Thiourea, N-(2-hydroxyethyl)-N′-2-propen-1-yl- Synonym
- Urea, 1-allyl-3-(2-hydroxyethyl)-2-thio- Synonym
- Thiourea, N-(2-hydroxyethyl)-N′-2-propenyl- Synonym
- N-(2-Hydroxyethyl)-N′-2-propen-1-ylthiourea Synonym
- 1-Allyl-3-(2-hydroxyethyl)-2-thiourea Synonym
- N-Allyl-N′-(β-hydroxyethyl)thiourea Synonym
- 3-(2-Hydroxyethyl)-1-allyl-2-thiourea Synonym
- NSC 70444 Synonym
- 1-Allyl-3-(2-hydroxyethyl)thiourea Synonym
- N-(2-Hydroxyethyl)-N′-2-propenylthiourea Synonym
- N-Allyl-N′-(2-hydroxyethyl)thiourea Synonym
- 1-(2-Hydroxyethyl)-3-prop-2-enylthiourea Synonym
- 1-(2-Hydroxyethyl)-3-(prop-2-en-1-yl)thiourea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | S=C(NCC=C)NCCO | CAS Common Chemistry |
| Molecular Mass | 160.24 g/mol | CAS Common Chemistry |
| 160.24199999999996 g/mol | RDKit | |
| 160.242 g/mol | RDKit | |
| 160.235 g/mol | chempirical lib | |
| 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 |
| 44.62 Ų | RDKit | |
| LogP | 0.04009999999999997 | RDKit |
| 0.0401 | RDKit | |
| Molar Refractivity | 46.573500000000024 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 160.067034004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 160.24 g/mol. Edit any field — others recompute live.
