CAS No.: 454453-49-7 — 2-[2,6-Dinitro-4-(trifluoromethyl)phenyl]-N-(4-fluorophenyl)hydrazinecarbothioamide (kobe2602 )

1. Primary Information

English name:	2-[2,6-Dinitro-4-(trifluoromethyl)phenyl]-N-(4-fluorophenyl)hydrazinecarbothioamide
CAS No.:	454453-49-7
Molecular formula:	C₁₄H₉F₄N₅O₄S
Molecular weight:	419.31 g/mol
SMILES:	C1=CC(=CC=C1NC(=S)NNC2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])F
Structural class:
Other identifiers:	2-(2,6-dinitro-4-(trifluoromethyl)phenyl)-N-(4-fluorophenyl)hydrazinecarbothioamide kobe2602

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	10mg	96%	400	2-8℃	in stock	-
Kehua Intelligence	25mg	96%	520	2-8℃	in stock	-
Kehua Intelligence	50mg	96%	680	2-8℃	in stock	-
Kehua Intelligence	100mg	96%	1200	2-8℃	in stock	-
Kehua Intelligence	250mg	96%	2560	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 37 38 0 0 0 0 0 0 0999 V2000 2.5435 0.9604 2.9844 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.1350 -1.3731 -0.3628 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.2506 0.5643 0.6054 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0275 0.4428 -1.5542 F 0 0 0 0 0 0 0 0 0 0 0 0 7.8383 -0.7225 -1.1385 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9902 -3.5744 0.1488 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.0507 3.4416 -0.2562 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.0825 -2.4944 0.2650 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1248 2.4152 -0.0179 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0724 -0.0375 0.1401 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6145 0.3159 1.3368 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3302 -2.5092 0.1499 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.3724 2.3952 -0.1334 N 0 3 0 0 0 0 0 0 0 0 0 0 2.6502 0.5850 0.2368 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3381 -0.0569 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0222 -1.2724 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0428 1.1393 -0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1156 -0.0955 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4109 -1.2919 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4316 1.1200 -0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6010 -0.1162 -0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9810 0.2492 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9650 0.6250 1.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5466 0.8230 -1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6841 -0.6444 0.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8566 0.4926 -1.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9940 -0.9748 0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5802 -0.4063 -0.8053 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9637 -2.2281 -0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0096 2.0352 -0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5698 -0.7911 -0.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 0.2908 2.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0983 0.9228 -0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9912 1.5249 -1.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2430 -1.1255 1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3135 0.9353 -2.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5557 -1.6797 0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 2 21 1 0 0 0 0 3 21 1 0 0 0 0 4 21 1 0 0 0 0 5 28 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 31 1 0 0 0 0 11 23 1 0 0 0 0 11 32 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 14 33 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 24 34 1 0 0 0 0 25 27 2 0 0 0 0 25 35 1 0 0 0 0 26 28 2 0 0 0 0 26 36 1 0 0 0 0 27 28 1 0 0 0 0 27 37 1 0 0 0 0 M CHG 4 6 -1 7 -1 12 1 13 1

4. International Nomenclature & Identifiers

4.1 IUPAC Name

1-[2,6-dinitro-4-(trifluoromethyl)anilino]-3-(4-fluorophenyl)thiourea

4.2 InChI

InChI=1S/C14H9F4N5O4S/c15-8-1-3-9(4-2-8)19-13(28)21-20-12-10(22(24)25)5-7(14(16,17)18)6-11(12)23(26)27/h1-6,20H,(H2,19,21,28)

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)