CAS No.: 536-17-4 — 5-(4-Dimethylaminobenzylidene)rhodanine (对二甲氨基亚苄基罗丹宁)

1. Primary Information

English name:	5-(4-Dimethylaminobenzylidene)rhodanine
CAS No.:	536-17-4
Molecular formula:	C₁₂H₁₂N₂OS₂
Molecular weight:	264.4 g/mol
SMILES:	CN(C)C1=CC=C(C=C1)C=C2C(=O)NC(=S)S2
Structural class:
Other identifiers:	5-(4-(dimethylamino)benzylidene)rhodanine DMABR

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	5g	AR	36	RT	in stock	-
Kehua Intelligence	25g	AR	96	RT	in stock	-
Kehua Intelligence	100g	AR	288	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 29 30 0 0 0 0 0 0 0999 V2000 -3.7678 1.2562 0.2673 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.0726 -0.6795 -0.1655 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1208 -1.4427 -0.3200 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2951 -0.4357 -0.0847 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4376 -1.2214 -0.2764 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 0.0258 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3365 0.9377 0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3134 0.0157 1.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3037 0.4919 -1.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9986 0.4715 1.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9891 0.9480 -1.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0343 1.4130 0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1509 0.6742 0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7818 -1.4670 0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1873 0.1054 -1.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1332 -0.7740 -0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4544 -0.3191 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8041 -0.3296 2.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7783 0.5019 -2.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5040 0.4597 2.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4853 1.3059 -1.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1230 2.4724 0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0379 -1.0441 1.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6846 -1.9430 0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0407 -2.2627 0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2350 -0.0902 -0.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0829 1.1929 -1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9953 -0.3525 -2.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6374 -2.1930 -0.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 17 2 0 0 0 0 3 16 2 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 29 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 9 11 2 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 13 2 0 0 0 0 12 22 1 0 0 0 0 13 16 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

4.2 InChI

InChI=1S/C12H12N2OS2/c1-14(2)9-5-3-8(4-6-9)7-10-11(15)13-12(16)17-10/h3-7H,1-2H3,(H,13,15,16)/b10-7+

4.3 InChIKey

JJRVRELEASDUMY-JXMROGBWSA-N

4.4 Canonical SMILES

CN(C)C1=CC=C(C=C1)C=C2C(=O)NC(=S)S2

4.5 Isomeric SMILES

CN(C)C1=CC=C(C=C1)/C=C/2\C(=O)NC(=S)S2

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

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)