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Molecule
Thiophanate-Methyl
CAS: 23564-05-8 · C12H14N4O4S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23564-05-8
- Molecular Formula
- C12H14N4O4S2
- Molecular Mass
- 342.40 g/mol
Identifiers
CAS Registry Number
23564-05-8
SMILES
COC(O)=NC(S)=Nc1ccccc1N=C(S)N=C(O)OC
InChI Key
QGHREAKMXXNCOA-UHFFFAOYSA-N
InChI
InChI=1S/C12H14N4O4S2/c1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2/h3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22)
Names and Synonyms
- Thiophanate-Methyl Common Name
- Cercobin M 70 Synonym
- Carbamic acid, N,N′-[1,2-phenylenebis(iminocarbonothioyl)]bis-, C,C′-dimethyl ester Synonym
- Allophanic acid, 4,4′-o-phenylenebis[3-thio-, dimethyl ester Synonym
- Carbamic acid, [1,2-phenylenebis(iminocarbonothioyl)]bis-, dimethyl ester Synonym
- Methylthiophanate Synonym
- Thiophanate methyl Synonym
- Dimethyl 4,4′-o-phenylenebis(3-thioallophanate) Synonym
- Methylthiofanate Synonym
- o-Bis(3-methoxycarbonyl-2-thioureido)benzene Synonym
- NF 44 Synonym
- TD 1771 Synonym
- Topsin M Synonym
- Topsin NF 44 Synonym
- Thiophanate M Synonym
- Cercobin M Synonym
- 1,2-Bis[3-(methoxycarbonyl)-2-thioureido]benzene Synonym
- Methyl topsin Synonym
- Enovit M Synonym
- 1,2-Bis(methoxycarbonylthioureido)benzene Synonym
- Pelt 14 Synonym
- BAS 32500F Synonym
- Cercobin methyl Synonym
- Pelt 44 Synonym
- Neotopsin Synonym
- Topsin Methyl Synonym
- Fungo Synonym
- Enovit Super Synonym
- Easout Synonym
- F 6385 Synonym
- Enovit-methyl Synonym
- Mildothane Synonym
- PEI 190 Synonym
- Caligran Synonym
- Metoben Synonym
- Enovit M 70 Synonym
- Cycosin Synonym
- Topsin M 70 Synonym
- Thiopan Synonym
- Topsin MD Synonym
- Tops Synonym
- Rilon Synonym
- NSC 170811 Synonym
- Roko Synonym
- Cleary's 3336 Synonym
- 3336G Synonym
- Topsin 500SC Synonym
- Sunphanate Synonym
- Topsin WP Synonym
- Topsin M 70WP Synonym
- Topsin M 500SC Synonym
- Senator Synonym
- Senator 70W Synonym
- Senator (carbamate) Synonym
- Cercobin FL Synonym
- Pelt Synonym
- Pelt (pesticide) Synonym
- Cercobin Synonym
- Topgin M Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 342.40 g/mol | CAS Common Chemistry |
| 342.40200000000004 g/mol | RDKit | |
| 342.402 g/mol | RDKit | |
| 342.388 g/mol | chempirical lib | |
| Density | 1.55 g/cm³ | CAS Common Chemistry |
| 1.552 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Thiophanate-methyl | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)NC(=S)NC=1C=CC=CC1NC(=S)NC(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C12H14N4O4S2/c1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2/h3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22) | CAS Common Chemistry |
| InChI Key | InChIKey=QGHREAKMXXNCOA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 172 °C (decomp) | CAS Common Chemistry |
| Name | Thiophanate methyl | CAS Common Chemistry |
| Thiophanate-methyl | CAS Common Chemistry | |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 108.36 Ų | RDKit |
| LogP | 2.6420000000000003 | RDKit |
| 2.642 | RDKit | |
| Molar Refractivity | 92.74960000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 342.045646928 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 = 342.40 g/mol; density = 1.550 g/mL. Edit any field — others recompute live.
