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Molecule
Simetryn
CAS: 1014-70-6 · C8H15N5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1014-70-6
- Molecular Formula
- C8H15N5S
- Molecular Mass
- 213.31 g/mol
Identifiers
CAS Registry Number
1014-70-6
SMILES
CCN=c1nc(SC)[nH]c(=NCC)[nH]1
InChI Key
MGLWZSOBALDPEK-UHFFFAOYSA-N
InChI
InChI=1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)
Names and Synonyms
- Simetryn Common Name
- 1,3,5-Triazine-2,4-diamine, N2,N4-diethyl-6-(methylthio)- Synonym
- s-Triazine, 2,4-bis(ethylamino)-6-(methylthio)- Synonym
- 1,3,5-Triazine-2,4-diamine, N,N′-diethyl-6-(methylthio)- Synonym
- N2,N4-Diethyl-6-(methylthio)-1,3,5-triazine-2,4-diamine Synonym
- G 32911 Synonym
- 2,4-Bis(ethylamino)-6-methylmercapto-s-triazine Synonym
- 2-Methylmercapto-4,6-bis(ethylamino)-s-triazine Synonym
- 2-Methylthio-4,6-bis(ethylamino)-s-triazine Synonym
- Simetryn Synonym
- Simetryne Synonym
- 4,6-Bis(ethylamino)-2-methylthio-1,3,5-triazine Synonym
- 2-Methylthio-4-ethylamino-6-ethylamino-s-triazine Synonym
- 2-Methylthio-4,6-bis(ethylamino)-1,3,5-triazine Synonym
- 2,4-Diethylamino-6-methylthio-1,3,5-triazine Synonym
- 6-Methylthio-2,4-bis(ethylamino)-s-triazine Synonym
- 2,4-Bis(ethylamino)-6-methylthio-1,3,5-triazine Synonym
- NSC 163051 Synonym
- N,N′-Diethyl-6-(methylthio)-1,3,5-triazine-2,4-diamine Synonym
- Gybon Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.31 g/mol | CAS Common Chemistry |
| 213.303 g/mol | chempirical lib | |
| Canonical SMILES | N=1C(=NC(=NC1NCC)NCC)SC | CAS Common Chemistry |
| InChI | InChI=1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=MGLWZSOBALDPEK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 82.5 °C | CAS Common Chemistry |
| Name | Simetryn | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 0.3008999999999998 | RDKit |
| 0.3009 | RDKit | |
| Molar Refractivity | 56.92740000000002 cm³/mol | RDKit |
| Formal Charge | 0 | chempirical lib |
| Ring Count | 1 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 213.10481647999998 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 |
|---|
200 ppm
180
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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.
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MW = 213.31 g/mol. Edit any field — others recompute live.
