CAS No.: 205510-53-8 — Clothianidin (1-(2-氯-5-噻唑基甲基)-3-甲基-2-硝基胍)

1. Primary Information

English name:	Clothianidin
CAS No.:	205510-53-8
Molecular formula:	C₆H₈ClN₅O₂S
Molecular weight:	249.68 g/mol
SMILES:	CNC(=N[N+](=O)[O-])NCC1=CN=C(S1)Cl
Structural class:
Other identifiers:	((E)-1-(2-chloro-1,3-thiazol-5-ylmethyl)-3-methyl-2-nitroguanidine) clothianidin TI 435 TI-435

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1g	97%	200	2-8℃	in stock	-
Kehua Intelligence	5g	97%	576	2-8℃	in stock	-
Kehua Intelligence	25g	97%	1680	2-8℃	in stock	-
Kehua Intelligence	100g	97%	3952	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 23 23 0 0 0 0 0 0 0999 V2000 5.6019 0.7183 -0.7831 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7053 0.1667 -1.1744 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3779 -0.4027 -1.3060 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.4697 -0.8724 0.8198 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4101 0.2447 0.1116 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3401 1.5553 0.3014 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9999 -0.5300 0.9520 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4868 -0.7984 -0.1936 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8313 -0.6770 -0.2262 N 0 3 0 0 0 0 0 0 0 0 0 0 0.3753 -0.9490 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8404 -0.6521 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7973 0.2940 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6901 -0.9400 1.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6235 2.7778 0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1237 0.0647 -0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1847 -1.3526 -1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0823 -1.7184 0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1062 1.0980 0.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 -1.4518 2.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3516 1.6535 0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0356 2.6808 1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3340 3.5981 0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9632 3.0447 -0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 11 1 0 0 0 0 2 15 1 0 0 0 0 3 9 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 18 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 20 1 0 0 0 0 7 13 1 0 0 0 0 7 15 2 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 13 2 0 0 0 0 13 19 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 M CHG 2 3 -1 9 1

4. International Nomenclature & Identifiers

4.1 IUPAC Name

1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine

4.2 InChI

InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)

4.3 InChIKey

PGOOBECODWQEAB-UHFFFAOYSA-N

4.4 Canonical SMILES

CNC(=N[N+](=O)[O-])NCC1=CN=C(S1)Cl

4.5 Isomeric SMILES

CN/C(=N\[N+](=O)[O-])/NCC1=CN=C(S1)Cl

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

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)