CAS号:454453-49-7-kobe2602 - 2-[2,6-Dinitro-4-(trifluoromethyl)phenyl]-N-(4-fluorophenyl)hydrazinecarbothioamide-科华智慧

1. 主信息

英文名:	2-[2,6-Dinitro-4-(trifluoromethyl)phenyl]-N-(4-fluorophenyl)hydrazinecarbothioamide
中文名:	kobe2602
CAS编号:	454453-49-7
化学分子式：	C₁₄H₉F₄N₅O₄S
化学分子量：	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
来源：	合成化合物
结构类型：	-
其它名称或标识：	2-(2,6-dinitro-4-(trifluoromethyl)phenyl)-N-(4-fluorophenyl)hydrazinecarbothioamide kobe2602

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	10mg	96%	400	2-8℃	现货	-
科华智慧	25mg	96%	520	2-8℃	现货	-
科华智慧	50mg	96%	680	2-8℃	现货	-
科华智慧	100mg	96%	1200	2-8℃	现货	-
科华智慧	250mg	96%	2560	2-8℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-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

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

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)

4.3 InChlKey

NNPBSITXCGPXJC-UHFFFAOYSA-N

4.4 Canonical SMILES

C1=CC(=CC=C1NC(=S)NNC2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])F

4.5 lsomeric SMILES

4.6 SDF文件

补充中

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5. 波谱数据

5.1 ¹³C核磁共振谱(¹³C NMR)

5.2 ¹H核磁共振谱(¹H NMR)

5.3 质谱(MS)

补充中

5.4 红外光谱(IR)

补充中

5.5 紫外/可见光谱(UV/Vis)

补充中

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6. 相关药材

中文名称

英文名称

拉丁文名称

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7. 相关靶点

基因靶点

靶点位置

参考文献

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8. 相关疾病

疾病名称

疾病类型