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Molecule
Ametryn
CAS: 834-12-8 · C9H17N5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 834-12-8
- Molecular Formula
- C9H17N5S
- Molecular Mass
- 227.34 g/mol
Identifiers
CAS Registry Number
834-12-8
SMILES
CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1
InChI Key
RQVYBGPQFYCBGX-UHFFFAOYSA-N
InChI
InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)
Names and Synonyms
- Ametryn Synonym
- 1,3,5-Triazine-2,4-diamine, N2-ethyl-N4-(1-methylethyl)-6-(methylthio)- Synonym
- s-Triazine, 2-(ethylamino)-4-(isopropylamino)-6-(methylthio)- Synonym
- 1,3,5-Triazine-2,4-diamine, N-ethyl-N′-(1-methylethyl)-6-(methylthio)- Synonym
- N2-Ethyl-N4-(1-methylethyl)-6-(methylthio)-1,3,5-triazine-2,4-diamine Synonym
- A 1093 Synonym
- G 34162 Synonym
- Ametryne Synonym
- 2-Ethylamino-4-isopropylamino-6-methylmercapto-s-triazine Synonym
- 2-Ethylamino-4-isopropylamino-6-methylthio-s-triazine Synonym
- 2-Methylmercapto-4-ethylamino-6-isopropylamino-s-triazine Synonym
- 2-Methylthio-4-ethylamino-6-isopropylamino-s-triazine Synonym
- Gesapax Synonym
- Evik Synonym
- Ametryn Synonym
- 2-Ethylamino-4-isopropylamino-6-methylthio-1,3,5-triazine Synonym
- Cemerin Synonym
- Primatol Z 80 Synonym
- 2-Ethylamino-4-methylthio-6-isopropylamino-1,3,5-triazine Synonym
- 2-Methylthio-4-ethylamino-6-isopropylamino-sym-triazine Synonym
- Ametrex Synonym
- NSC 163044 Synonym
- Doruplant Synonym
- Amephyt Synonym
- N-Ethyl-N′-(1-methylethyl)-6-(methylthio)-1,3,5-triazine-2,4-diamine Synonym
- Metrimex 500SC Synonym
- 2-N-Ethyl-6-(methylsulfanyl)-4-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 227.34 g/mol | CAS Common Chemistry |
| 227.33700000000002 g/mol | RDKit | |
| 227.337 g/mol | RDKit | |
| 227.33 g/mol | chempirical lib | |
| Density | 1.19 g/cm³ | CAS Common Chemistry |
| 1.190 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 345 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C(=NC(=NC1NCC)NC(C)C)SC | CAS Common Chemistry |
| InChI | InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=RQVYBGPQFYCBGX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 88-89 °C | CAS Common Chemistry |
| Name | Ametryn | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.19 Ų | RDKit |
| LogP | 0.6893999999999999 | RDKit |
| 0.6894 | RDKit | |
| Molar Refractivity | 61.522400000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 227.12046654399998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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
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MW = 227.34 g/mol; density = 1.190 g/mL. Edit any field — others recompute live.
