CAS No.: 956014-19-0 — 1-(3,5-Bis(trifluoromethyl)phenyl)-3-(4-bromo-2-(2H-tetrazol-5-yl)phenyl)thiourea (NS-11021)

1. Primary Information

English name:	1-(3,5-Bis(trifluoromethyl)phenyl)-3-(4-bromo-2-(2H-tetrazol-5-yl)phenyl)thiourea
CAS No.:	956014-19-0
Molecular formula:	C₁₆H₉BRF₆N₆S
Molecular weight:	511.2 g/mol
SMILES:	C1=CC(=C(C=C1Br)C2=NNN=N2)NC(=S)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
Structural class:
Other identifiers:	1-(3,5-bis(trifluoromethyl)phenyl)-3-(4-bromo-2-(1H-tetrazol-5-yl)phenyl)thiourea NS 11021 NS-11021 NS11021

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	5mg	98%	640	2-8°C	in stock	-
Kehua Intelligence	10mg	98%	960	2-8°C	in stock	-
Kehua Intelligence	25mg	98%	1920	2-8°C	in stock	-
Kehua Intelligence	100mg	98%	5760	2-8°C	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 39 41 0 0 0 0 0 0 0999 V2000 -5.3865 -3.4363 -2.1490 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0953 3.0235 0.1348 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0686 1.4126 -0.5856 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7581 2.0174 -2.2044 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6166 3.0001 -0.2697 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0175 -2.6810 1.4592 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1618 -2.7209 2.5813 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2781 -3.6992 0.6426 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0818 0.3407 -0.4193 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0176 1.3917 -0.6367 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8888 0.1451 2.0419 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0388 2.0174 1.0931 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9978 1.2419 2.8048 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5071 2.3745 2.2826 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4609 0.0941 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7671 0.7839 -0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2261 -1.3220 0.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8689 -1.0799 0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4100 1.0260 -0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1752 -0.3902 0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8093 0.2861 -0.9646 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9122 -0.0732 -0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7821 1.7805 -0.8595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6627 -2.5776 1.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6510 1.5124 -0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4757 -0.4633 -2.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6812 -1.1818 -0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2819 0.6808 0.9797 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2448 -1.5720 -2.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3475 -1.9314 -1.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1314 -1.8080 0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1320 1.9162 -1.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2325 -0.5788 0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4793 -0.5062 -0.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5472 2.1946 -0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6261 -0.1927 -2.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5487 -1.4699 0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9722 -2.1443 -3.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4262 1.2162 3.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 25 2 0 0 0 0 3 23 1 0 0 0 0 4 23 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 24 1 0 0 0 0 8 24 1 0 0 0 0 9 15 1 0 0 0 0 9 25 1 0 0 0 0 9 34 1 0 0 0 0 10 21 1 0 0 0 0 10 25 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 28 2 0 0 0 0 12 14 2 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 16 23 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 17 24 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 22 28 1 0 0 0 0 26 29 2 0 0 0 0 26 36 1 0 0 0 0 27 30 2 0 0 0 0 27 37 1 0 0 0 0 29 30 1 0 0 0 0 29 38 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]thiourea

4.2 InChI

InChI=1S/C16H9BrF6N6S/c17-9-1-2-12(11(6-9)13-26-28-29-27-13)25-14(30)24-10-4-7(15(18,19)20)3-8(5-10)16(21,22)23/h1-6H,(H2,24,25,30)(H,26,27,28,29)

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)