CAS No.: 23564-06-9 — Thiophanate (-)

1. Primary Information

English name:	Thiophanate
CAS No.:	23564-06-9
Molecular formula:	C₁₄H₁₈N₄O₄S₂
Molecular weight:	370.5 g/mol
SMILES:	CCOC(=O)NC(=S)NC1=CC=CC=C1NC(=S)NC(=O)OCC
Structural class:
Other identifiers:	Bis-Thioallophanate, Dimethylphenylene Cercobin M 70 Cercobin M-70 Cercobin M70 Dimethylphenylene Bis Thioallophanate

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	HPLC≥98%	1280	2-8℃	in stock	-
Kehua Intelligence	1.2ml	100μg/ml in methanol	104	2-8℃	in stock	-
Kehua Intelligence	1.2ml	100μg/ml in methanol	104	2-8℃	in stock	-
Kehua Intelligence	1.2ml	1000μg/ml in methanol	312	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 42 42 0 0 0 0 0 0 0999 V2000 -1.8023 -3.6217 1.5995 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7181 3.6579 -1.5982 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5963 -3.1600 -0.2973 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6720 3.1134 0.2966 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3833 -1.3265 -0.9564 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 1.3033 0.9567 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2341 -1.4109 0.0263 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2077 1.4258 -0.0259 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4502 -3.0085 0.3796 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5235 3.0017 -0.3803 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4421 -0.6680 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4118 0.7159 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6393 -1.3648 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6134 1.4243 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8407 -0.6563 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8278 0.7382 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8821 -2.6166 0.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8160 2.6346 -0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4683 -2.3900 -0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5298 2.3646 0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7326 -2.6544 -1.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7986 2.5870 1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8860 -3.6212 -0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9700 3.5320 0.8432 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7017 -2.4444 -0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6578 2.5059 0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4402 -0.8802 -0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4227 0.8824 0.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7867 -1.1900 0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7637 1.2894 -0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7168 -3.8877 0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8064 3.8757 -0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0099 -1.6750 -0.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4833 -2.5513 -2.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0576 1.6024 0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5473 2.4891 2.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7731 -3.2648 -1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1351 -3.7487 0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6170 -4.6105 -1.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8502 3.1593 1.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2214 3.6543 -0.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7195 4.5263 1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 18 2 0 0 0 0 3 19 1 0 0 0 0 3 21 1 0 0 0 0 4 20 1 0 0 0 0 4 22 1 0 0 0 0 5 19 2 0 0 0 0 6 20 2 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 8 28 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 0 0 0 0 9 31 1 0 0 0 0 10 18 1 0 0 0 0 10 20 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 16 2 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 21 23 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 22 24 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

ethyl N-[[2-(ethoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate

4.2 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)

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)