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Thioflavin
CAS: 2390-54-7 | C17H19ClN2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2390-54-7
Molecular Formula:
C17H19ClN2S
Molecular Mass:
318.87 g/mol
Names and Synonyms:
Thioflavin
Thioflavin T
Benzothiazolium, 2-[4-(dimethylamino)phenyl]-3,6-dimethyl-, chloride (1:1)
Thioflavine T
Benzothiazolium, 2-[p-(dimethylamino)phenyl]-3,6-dimethyl-, chloride
Benzothiazolium, 2-[4-(dimethylamino)phenyl]-3,6-dimethyl-, chloride
2-[p-(Dimethylamino)phenyl]-3,6-dimethylbenzothiazolium chloride
C.I. 49005
Acronol Lake Yellow T
Acronol Lake Yellow TC
Acronol Yellow T
Acronol Yellow TC
Basic Yellow T
Brilliant Flavine T
Citroflavine 8G
C.I. Basic Yellow 1
Kansai Basic Flavine 8GO
Methylene Yellow N
Methylene Yellow NI
Nankai Basic Flavine 8G
Primoflavine 8G
Setoflavine T
Tannoflavine T
Thioflavine
Thioflavine TCN
Thioflavine TCND
Thioflavine TG
Acronol Yellow TC 180
Setoflavin T
3,6-Dimethyl-2-dimethylaminophenylbenzothiazolium chloride
Rhoduline Yellow
Purimofurabin 8G
Basic yellow 1
Thioflavin TCN extra
Thioflavin TCN
Basic Flavine 8G
Thioflavin
Th-T
19: PN: US20130338076 SEQID: 187 claimed sequence
2-(4-(Dimethylamino)phenyl)-3,6-dimethylbenzo[d]thiazol-3-ium chloride
Identifiers:
SMILES:
Cc1ccc2c(c1)SC(=C1C=CC(=[N+](C)C)C=C1)N2C.[Cl-]
InChI:
InChI=1S/C17H19N2S.ClH/c1-12-5-10-15-16(11-12)20-17(19(15)4)13-6-8-14(9-7-13)18(2)3;/h5-11H,1-4H3;1H/q+1;/p-1
Key Properties
Melting Point
211-212 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 318.87 g/mol | CAS Common Chemistry |
| 318.87300000000005 g/mol | RDKit | |
| 318.09574728800004 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Thioflavin | CAS Common Chemistry |
| Canonical SMILES | [Cl-].S1C=2C=C(C=CC2[N+](=C1C3=CC=C(C=C3)N(C)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H19N2S.ClH/c1-12-5-10-15-16(11-12)20-17(19(15)4)13-6-8-14(9-7-13)18(2)3;/h5-11H,1-4H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=JADVWWSKYZXRGX-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 211-212 °C (decomp) | CAS Common Chemistry |
| Name | Thioflavin | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 6.25 Ų | RDKit |
| LogP | 0.5916199999999998 | RDKit |
| Molar Refractivity | 87.86040000000003 | RDKit |
