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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 Weight:
342.40200000000004 g/mol
Names and Synonyms:
Thiophanate-Methyl
Topgin M
Cercobin
Pelt (pesticide)
Pelt
Cercobin FL
Senator (carbamate)
Senator 70W
Senator
Topsin M 500SC
Topsin M 70WP
Topsin WP
Sunphanate
Topsin 500SC
3336G
Cleary's 3336
Roko
NSC 170811
Rilon
Tops
Topsin MD
Thiopan
Topsin M 70
Cycosin
Enovit M 70
Metoben
Caligran
PEI 190
Mildothane
Enovit-methyl
F 6385
Easout
Enovit Super
Fungo
Topsin Methyl
Neotopsin
Pelt 44
Cercobin methyl
BAS 32500F
Pelt 14
1,2-Bis(methoxycarbonylthioureido)benzene
Enovit M
Methyl topsin
1,2-Bis[3-(methoxycarbonyl)-2-thioureido]benzene
Cercobin M
Thiophanate M
Topsin NF 44
Topsin M
TD 1771
NF 44
o-Bis(3-methoxycarbonyl-2-thioureido)benzene
Methylthiofanate
Dimethyl 4,4′-o-phenylenebis(3-thioallophanate)
Thiophanate methyl
Methylthiophanate
Carbamic acid, [1,2-phenylenebis(iminocarbonothioyl)]bis-, dimethyl ester
Allophanic acid, 4,4′-o-phenylenebis[3-thio-, dimethyl ester
Carbamic acid, N,N′-[1,2-phenylenebis(iminocarbonothioyl)]bis-, C,C′-dimethyl ester
Cercobin M 70
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)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 342.40200000000004 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 342.045646928 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 22 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 4 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 108.36 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.6420000000000003 | RDKit |
| molecular_mass | 342.40 g/mol | Legacy Database |
| density | 1.55 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Thiophanate-methyl None | Legacy Database |
| cas-canonical-smile | O=C(OC)NC(=S)NC=1C=CC=CC1NC(=S)NC(=O)OC None | Legacy Database |
| cas-density | 1.552 g/cm3 None | Legacy Database |
| cas-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) None | Legacy Database |
| cas-inchi-key | InChIKey=QGHREAKMXXNCOA-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 172 °C (decomp) None | Legacy Database |
| cas-name | Thiophanate methyl None | Legacy Database |
| wikipedia-name | Thiophanate-methyl None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 92.74960000000003 | RDKit |
