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Molecule
Terbutryn
CAS: 886-50-0 · C10H19N5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 886-50-0
- Molecular Formula
- C10H19N5S
- Molecular Mass
- 241.36 g/mol
Identifiers
CAS Registry Number
886-50-0
SMILES
CCN=c1nc(NC(C)(C)C)[nH]c(SC)n1
InChI Key
IROINLKCQGIITA-UHFFFAOYSA-N
InChI
InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)
Names and Synonyms
- Terbutryn Common Name
- 1,3,5-Triazine-2,4-diamine, N2-(1,1-dimethylethyl)-N4-ethyl-6-(methylthio)- Synonym
- s-Triazine, 2-(tert-butylamino)-4-(ethylamino)-6-(methylthio)- Synonym
- 1,3,5-Triazine-2,4-diamine, N-(1,1-dimethylethyl)-N′-ethyl-6-(methylthio)- Synonym
- N2-(1,1-Dimethylethyl)-N4-ethyl-6-(methylthio)-1,3,5-triazine-2,4-diamine Synonym
- GS 14260 Synonym
- 2-tert-Butylamino-4-ethylamino-6-methylthio-s-triazine Synonym
- 4-Ethylamino-2-methylthio-6-tert-butylamino-1,3,5-triazine Synonym
- 6-tert-Butylamino-4-ethylamino-2-methylthio-1,3,5-triazine Synonym
- Igran 500 Synonym
- Igran 50 Synonym
- 2-Methylthio-4-ethylamino-6-tert-butylamino-s-triazine Synonym
- Terbutryne Synonym
- Terbutryn Synonym
- A 1866 Synonym
- 2-Ethylamino-4-methylthio-6-tert-butylamino-1,3,5-triazine Synonym
- Igran Synonym
- 2-Methylmercapto-4-ethylamino-6-tert-butylamino-1,3,5-triazine Synonym
- Clarosan Synonym
- Terbutrex Synonym
- Saterb Synonym
- tert-Butryn Synonym
- 2-Methylthio-4-tert-butylamino-6-ethylamino-s-triazine Synonym
- Prebane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 241.36 g/mol | CAS Common Chemistry |
| 241.364 g/mol | RDKit | |
| 241.357 g/mol | chempirical lib | |
| Canonical SMILES | N=1C(=NC(=NC1NCC)NC(C)(C)C)SC | CAS Common Chemistry |
| InChI | InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=IROINLKCQGIITA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 104 °C | CAS Common Chemistry |
| Name | Terbutryn | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 65.96000000000001 Ų | RDKit |
| 65.96 Ų | RDKit | |
| LogP | 1.6575999999999997 | RDKit |
| 1.6576 | RDKit | |
| 1.81 | chempirical lib | |
| Molar Refractivity | 67.64340000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7 | RDKit |
| Exact Mass | 241.13611660799998 g/mol | RDKit |
| Boiling Point | 154-160 °C @ 0.06 Torr | CAS Common Chemistry |
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.
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MW = 241.36 g/mol. Edit any field — others recompute live.
