Back to Search
Molecule
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
Identifiers
CAS Registry Number
23564-06-9
SMILES
CCOC(O)=NC(S)=Nc1ccccc1N=C(S)N=C(O)OCC
InChI Key
YFNCATAIYKQPOO-UHFFFAOYSA-N
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)
Names and Synonyms
- Thiophanate Common Name
- Carbamic acid, N,N′-[1,2-phenylenebis(iminocarbonothioyl)]bis-, C,C′-diethyl ester Synonym
- Allophanic acid, 4,4′-o-phenylenebis[3-thio-, diethyl ester Synonym
- Carbamic acid, [1,2-phenylenebis(iminocarbonothioyl)]bis-, diethyl ester Synonym
- Thiofanate Synonym
- 1,2-Bis(3-ethoxycarbonyl-2-thioureido)benzene Synonym
- Thiophanate Synonym
- Ethyl thiophanate Synonym
- BAS 3220 Synonym
- Enovit Synonym
- Topsin Synonym
- Cercobin Synonym
- NF 35 Synonym
- NF 35 (fungicide) Synonym
- Topsin NF 35 Synonym
- Thiophanate ethyl Synonym
- Thiophanat Synonym
- 1,2-Bis[3-(ethoxycarbonyl)thioureido]benzene Synonym
- NBF 35 Synonym
- Topsin E Synonym
- NSC 170810 Synonym
- Quali-Pro TM 85WDG Synonym
- Systec 1998WDG Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 370.46 g/mol | CAS Common Chemistry |
| 370.45600000000013 g/mol | RDKit | |
| 370.456 g/mol | RDKit | |
| 370.442 g/mol | chempirical lib | |
| 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 |
| 3.4222 | RDKit | |
| Molar Refractivity | 101.98360000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 370.076947056 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 = 370.46 g/mol. Edit any field — others recompute live.
