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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.

External Resources

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

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