CAS号:436133-68-5-Kobe0065 - N-(3-Chloro-4-methylphenyl)-2-[2,6-dinitro-4-(trifluoromethyl)phenyl]-hydrazinecarbothioamide-科华智慧

1. 主信息

英文名:	N-(3-Chloro-4-methylphenyl)-2-[2,6-dinitro-4-(trifluoromethyl)phenyl]-hydrazinecarbothioamide
中文名:	Kobe0065
CAS编号:	436133-68-5
化学分子式：	C₁₅H₁₁ClF₃N₅O₄S
化学分子量：	449.8 g/mol
SMILES：	CC1=C(C=C(C=C1)NC(=S)NNC2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cl
来源：	合成化合物
结构类型：	-
其它名称或标识：	-

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	5mg	99%	198	2-8℃	现货	-
科华智慧	10mg	99%	339	2-8℃	现货	-
科华智慧	25mg	99%	576	2-8℃	现货	-
科华智慧	50mg	99%	960	2-8℃	现货	-
科华智慧	100mg	99%	1664	2-8℃	现货	-
科华智慧	200mg	99%	2944	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 40 41 0 0 0 0 0 0 0999 V2000 6.7305 -1.8622 1.0519 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3209 0.9491 2.9657 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.3502 -1.4779 -0.3970 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.5127 0.3969 0.6812 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.3122 0.4049 -1.4842 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1342 -3.5753 -0.0545 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.4126 3.4470 -0.0611 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.2588 -2.4449 0.1013 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4536 2.4691 0.0971 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1800 0.0182 0.1123 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3834 0.3204 1.3219 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5070 -2.4918 -0.0006 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.7014 2.4169 -0.0056 N 0 3 0 0 0 0 0 0 0 0 0 0 2.4088 0.7145 0.1959 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5751 -0.0365 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2378 -1.2717 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3332 1.1424 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3692 -0.1472 -0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6268 -1.3268 -0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7222 1.0874 -0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8546 -0.2060 -0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7232 0.4517 -0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3504 -0.0735 -0.9686 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4940 -0.4614 0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2659 1.1022 -1.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7250 0.6682 1.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8076 -0.7240 0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5795 0.8396 -1.6882 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7524 -0.3292 -1.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1509 -2.2782 -0.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3291 1.9888 -0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3387 -0.6839 -0.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2184 0.2361 2.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8296 1.0737 -0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0743 -0.9972 1.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6762 1.8166 -1.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9854 1.3556 -2.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4644 -0.0662 -0.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8826 -1.3814 -1.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 0.2678 -2.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 26 2 0 0 0 0 3 21 1 0 0 0 0 4 21 1 0 0 0 0 5 21 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 32 1 0 0 0 0 11 26 1 0 0 0 0 11 33 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 26 1 0 0 0 0 14 34 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 30 1 0 0 0 0 20 31 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 24 27 1 0 0 0 0 24 35 1 0 0 0 0 25 28 2 0 0 0 0 25 36 1 0 0 0 0 28 37 1 0 0 0 0 29 38 1 0 0 0 0 29 39 1 0 0 0 0 29 40 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-(3-chloro-4-methylphenyl)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]thiourea

4.2 InChl

InChI=1S/C15H11ClF3N5O4S/c1-7-2-3-9(6-10(7)16)20-14(29)22-21-13-11(23(25)26)4-8(15(17,18)19)5-12(13)24(27)28/h2-6,21H,1H3,(H2,20,22,29)

4.3 InChlKey

KSJVAYBCXSURMQ-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1=C(C=C(C=C1)NC(=S)NNC2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cl

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