Back to Search
Molecule
Tebuthiuron
CAS: 34014-18-1 · C9H16N4OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 34014-18-1
- Molecular Formula
- C9H16N4OS
- Molecular Mass
- 228.32 g/mol
Identifiers
CAS Registry Number
34014-18-1
SMILES
CN=C(O)N(C)c1nnc(C(C)(C)C)s1
InChI Key
HBPDKDSFLXWOAE-UHFFFAOYSA-N
InChI
InChI=1S/C9H16N4OS/c1-9(2,3)6-11-12-8(15-6)13(5)7(14)10-4/h1-5H3,(H,10,14)
Names and Synonyms
- Tebuthiuron Synonym
- Urea, N-[5-(1,1-dimethylethyl)-1,3,4-thiadiazol-2-yl]-N,N′-dimethyl- Synonym
- Urea, 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,3-dimethyl- Synonym
- N-[5-(1,1-Dimethylethyl)-1,3,4-thiadiazol-2-yl]-N,N′-dimethylurea Synonym
- 1,3-Dimethyl-1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)urea Synonym
- SPIKE Synonym
- 1-(5-tert-Butyl-1,3,4-thiadiazol-2-yl)-1,3-dimethylurea Synonym
- Tebuthiuron Synonym
- EL 103 Synonym
- Perflan Synonym
- Graslan Synonym
- Spike 80W Synonym
- Graslan 250 Brush Bullets Synonym
- Tebutiuron Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.32 g/mol | CAS Common Chemistry |
| 228.321 g/mol | RDKit | |
| 228.314 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tebuthiuron | CAS Common Chemistry |
| Canonical SMILES | O=C(NC)N(C1=NN=C(S1)C(C)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H16N4OS/c1-9(2,3)6-11-12-8(15-6)13(5)7(14)10-4/h1-5H3,(H,10,14) | CAS Common Chemistry |
| InChI Key | InChIKey=HBPDKDSFLXWOAE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 161.5-164 °C | CAS Common Chemistry |
| Name | Tebuthiuron | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 61.61000000000001 Ų | RDKit |
| 61.61 Ų | RDKit | |
| LogP | 1.8155999999999999 | RDKit |
| 1.8156 | RDKit | |
| Molar Refractivity | 62.999800000000036 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 228.104482132 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 228.32 g/mol. Edit any field — others recompute live.
