CAS No.: 18691-97-9 — Methabenzthiazuron (噻唑隆)

1. Primary Information

English name:	Methabenzthiazuron
CAS No.:	18691-97-9
Molecular formula:	C₁₀H₁₁N₃OS
Molecular weight:	221.28 g/mol
SMILES:	CNC(=O)N(C)C1=NC2=CC=CC=C2S1
Structural class:
Other identifiers:	methabenzthiazuron N-(2-benzothiazolyl)-N,N'-dimethylurea Tribunil

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1.2ml	100μg/ml in methylbenzene:acetone(9:1)	104	2-8℃	in stock	-
Kehua Intelligence	1.2ml	1000μg/ml in methanol	312	2-8℃	in stock	-
Kehua Intelligence	10mg	98%	176	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 26 27 0 0 0 0 0 0 0999 V2000 0.6060 -1.9200 0.0041 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0785 -0.2441 -0.0070 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8270 -0.9577 -0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0159 0.5908 -0.0026 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4485 1.3733 0.0024 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9142 -0.7968 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4004 0.5035 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5007 -0.6158 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2957 -1.0483 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3034 1.5887 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2786 -2.3933 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8787 0.0446 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1675 0.0435 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6799 1.3457 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3709 2.4859 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6836 -2.0624 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9332 2.6101 -0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9148 -2.8856 0.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9131 -2.8906 -0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3696 -2.4599 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2406 -0.1291 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3731 2.1824 -0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4635 1.5994 0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8165 2.5634 1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1575 2.3195 -0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8202 3.3993 -0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 12 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 13 14 2 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

1-(1,3-benzothiazol-2-yl)-1,3-dimethylurea

4.2 InChI

InChI=1S/C10H11N3OS/c1-11-9(14)13(2)10-12-7-5-3-4-6-8(7)15-10/h3-6H,1-2H3,(H,11,14)

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)