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Thiophanate
CAS: 23564-06-9 | C14H18N4O4S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23564-06-9
Molecular Formula:
C14H18N4O4S2
Molecular Mass:
370.46 g/mol
Names and Synonyms:
Thiophanate
Carbamic acid, N,N′-[1,2-phenylenebis(iminocarbonothioyl)]bis-, C,C′-diethyl ester
Allophanic acid, 4,4′-o-phenylenebis[3-thio-, diethyl ester
Carbamic acid, [1,2-phenylenebis(iminocarbonothioyl)]bis-, diethyl ester
Thiofanate
1,2-Bis(3-ethoxycarbonyl-2-thioureido)benzene
Thiophanate
Ethyl thiophanate
BAS 3220
Enovit
Topsin
Cercobin
NF 35
NF 35 (fungicide)
Topsin NF 35
Thiophanate ethyl
Thiophanat
1,2-Bis[3-(ethoxycarbonyl)thioureido]benzene
NBF 35
Topsin E
NSC 170810
Quali-Pro TM 85WDG
Systec 1998WDG
Identifiers:
SMILES:
CCOC(O)=NC(S)=Nc1ccccc1N=C(S)N=C(O)OCC
InChI:
InChI=1S/C14H18N4O4S2/c1-3-21-13(19)17-11(23)15-9-7-5-6-8-10(9)16-12(24)18-14(20)22-4-2/h5-8H,3-4H2,1-2H3,(H2,15,17,19,23)(H2,16,18,20,24)
Key Properties
Melting Point
194 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 370.46 g/mol | CAS Common Chemistry |
| 370.45600000000013 g/mol | RDKit | |
| 370.076947056 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)NC(=S)NC=1C=CC=CC1NC(=S)NC(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C14H18N4O4S2/c1-3-21-13(19)17-11(23)15-9-7-5-6-8-10(9)16-12(24)18-14(20)22-4-2/h5-8H,3-4H2,1-2H3,(H2,15,17,19,23)(H2,16,18,20,24) | CAS Common Chemistry |
| InChI Key | InChIKey=YFNCATAIYKQPOO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 194 °C (decomp) | CAS Common Chemistry |
| Name | Thiophanate | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 108.36 Ų | RDKit |
| LogP | 3.422200000000002 | RDKit |
| Molar Refractivity | 101.98360000000004 | RDKit |
