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Molecule
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
Identifiers
CAS Registry Number
109-57-9
SMILES
C=CCNC(=N)S
InChI Key
HTKFORQRBXIQHD-UHFFFAOYSA-N
InChI
InChI=1S/C4H8N2S/c1-2-3-6-4(5)7/h2H,1,3H2,(H3,5,6,7)
Names and Synonyms
- Allylthiourea Synonym
- Thiourea, N-2-propen-1-yl- Synonym
- Urea, 1-allyl-2-thio- Synonym
- Thiourea, 2-propenyl- Synonym
- N-2-Propen-1-ylthiourea Synonym
- Allylthiourea Synonym
- Aminosin Synonym
- Rhodalline Synonym
- Thiosinamine Synonym
- 1-Allyl-2-thiourea Synonym
- U 19571 Synonym
- N-Allylthiourea Synonym
- Allylthiocarbamide Synonym
- 1-Allylthiourea Synonym
- Thiosinamin Synonym
- Rhodallin Synonym
- 2-Propenylthiourea Synonym
- NSC 1915 Synonym
- (Prop-2-en-1-yl)thiourea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.19 g/mol | CAS Common Chemistry |
| 116.18899999999998 g/mol | RDKit | |
| 116.189 g/mol | RDKit | |
| 116.182 g/mol | chempirical lib | |
| 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 |
| 0.6266 | RDKit | |
| Molar Refractivity | 34.9124 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 116.04081925599999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 116.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8N2S.
