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Thiophanate-Methyl
CAS: 23564-05-8 | C12H14N4O4S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23564-05-8
Molecular Formula:
C12H14N4O4S2
Molecular Mass:
342.40 g/mol
Names and Synonyms:
Thiophanate-Methyl
Cercobin M 70
Carbamic acid, N,N′-[1,2-phenylenebis(iminocarbonothioyl)]bis-, C,C′-dimethyl ester
Allophanic acid, 4,4′-o-phenylenebis[3-thio-, dimethyl ester
Carbamic acid, [1,2-phenylenebis(iminocarbonothioyl)]bis-, dimethyl ester
Methylthiophanate
Thiophanate methyl
Dimethyl 4,4′-o-phenylenebis(3-thioallophanate)
Methylthiofanate
o-Bis(3-methoxycarbonyl-2-thioureido)benzene
NF 44
TD 1771
Topsin M
Topsin NF 44
Thiophanate M
Cercobin M
1,2-Bis[3-(methoxycarbonyl)-2-thioureido]benzene
Methyl topsin
Enovit M
1,2-Bis(methoxycarbonylthioureido)benzene
Pelt 14
BAS 32500F
Cercobin methyl
Pelt 44
Neotopsin
Topsin Methyl
Fungo
Enovit Super
Easout
F 6385
Enovit-methyl
Mildothane
PEI 190
Caligran
Metoben
Enovit M 70
Cycosin
Topsin M 70
Thiopan
Topsin MD
Tops
Rilon
NSC 170811
Roko
Cleary's 3336
3336G
Topsin 500SC
Sunphanate
Topsin WP
Topsin M 70WP
Topsin M 500SC
Senator
Senator 70W
Senator (carbamate)
Cercobin FL
Pelt
Pelt (pesticide)
Cercobin
Topgin M
Identifiers:
SMILES:
COC(O)=NC(S)=Nc1ccccc1N=C(S)N=C(O)OC
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)
Key Properties
Melting Point
172 °C (decomp)
CAS Common Chemistry
Density
1.55 g/cm³
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 | 342.40 g/mol | CAS Common Chemistry |
| 342.40200000000004 g/mol | RDKit | |
| 342.045646928 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 92.74960000000003 | RDKit |
