CAS No.: 23564-05-8 — Thiophanate-methyl (甲基托布津)

1. Primary Information

English name:	Thiophanate-methyl
CAS No.:	23564-05-8
Molecular formula:	C₁₂H₁₄N₄O₄S₂
Molecular weight:	342.4 g/mol
SMILES:	COC(=O)NC(=S)NC1=CC=CC=C1NC(=S)NC(=O)OC
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	250mg	HPLC≥99%	192	2-8℃	in stock	-
Kehua Intelligence	1.2ml	1000μg/ml in methanol	208	2-8℃	in stock	-
Kehua Intelligence	1.2ml	100μg/ml in methanol	80	2-8℃	in stock	-
Kehua Intelligence	250mg	95%(HPLC)	32	2-8℃	in stock	-
Kehua Intelligence	1g	95%(HPLC)	48	2-8℃	in stock	-
Kehua Intelligence	5g	95%(HPLC)	176	2-8℃	in stock	-
Kehua Intelligence	25g	95%(HPLC)	512	2-8℃	in stock	-
Kehua Intelligence	100g	95%(HPLC)	1120	2-8℃	in stock	-
Kehua Intelligence	500g	95%(HPLC)	3040	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 36 36 0 0 0 0 0 0 0999 V2000 -1.3031 3.7295 -1.3934 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3174 -3.7297 1.3882 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0895 3.1144 0.4738 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0784 -3.1254 -0.4748 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8557 1.2611 1.0310 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8514 -1.2667 -1.0287 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7603 1.4289 0.0552 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7825 -1.4166 -0.0532 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9420 3.0246 -0.2098 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9313 -3.0292 0.2088 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9766 0.7002 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9786 -0.6938 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1836 1.3989 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1879 -1.3888 -0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3927 0.7037 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3948 -0.6900 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3946 2.6616 -0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4041 -2.6619 0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9528 2.3551 0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9446 -2.3621 -0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2197 2.5576 1.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2108 -2.5714 -1.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2356 2.4754 0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2440 -2.4651 -0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0272 0.8693 0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0087 -0.8625 -0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3328 1.2467 0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3367 -1.2300 -0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2187 3.9235 -0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2045 -3.9300 0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9923 2.4208 2.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5083 1.6076 0.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0523 3.2600 1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9841 -2.4318 -2.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5026 -1.6232 -0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0408 -3.2768 -1.0621 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 25 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 8 26 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 0 0 0 0 9 29 1 0 0 0 0 10 18 1 0 0 0 0 10 20 1 0 0 0 0 10 30 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 23 1 0 0 0 0 14 16 1 0 0 0 0 14 24 1 0 0 0 0 15 16 2 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate

4.2 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)

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)