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Molecule
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
Identifiers
CAS Registry Number
2390-54-7
SMILES
Cc1ccc2c(c1)SC(=C1C=CC(=[N+](C)C)C=C1)N2C.[Cl-]
InChI Key
JADVWWSKYZXRGX-UHFFFAOYSA-M
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
Names and Synonyms
- Thioflavin Common Name
- Thioflavin T Synonym
- Benzothiazolium, 2-[4-(dimethylamino)phenyl]-3,6-dimethyl-, chloride (1:1) Synonym
- Thioflavine T Synonym
- Benzothiazolium, 2-[p-(dimethylamino)phenyl]-3,6-dimethyl-, chloride Synonym
- Benzothiazolium, 2-[4-(dimethylamino)phenyl]-3,6-dimethyl-, chloride Synonym
- 2-[p-(Dimethylamino)phenyl]-3,6-dimethylbenzothiazolium chloride Synonym
- C.I. 49005 Synonym
- Acronol Lake Yellow T Synonym
- Acronol Lake Yellow TC Synonym
- Acronol Yellow T Synonym
- Acronol Yellow TC Synonym
- Basic Yellow T Synonym
- Brilliant Flavine T Synonym
- Citroflavine 8G Synonym
- C.I. Basic Yellow 1 Synonym
- Kansai Basic Flavine 8GO Synonym
- Methylene Yellow N Synonym
- Methylene Yellow NI Synonym
- Nankai Basic Flavine 8G Synonym
- Primoflavine 8G Synonym
- Setoflavine T Synonym
- Tannoflavine T Synonym
- Thioflavine Synonym
- Thioflavine TCN Synonym
- Thioflavine TCND Synonym
- Thioflavine TG Synonym
- Acronol Yellow TC 180 Synonym
- Setoflavin T Synonym
- 3,6-Dimethyl-2-dimethylaminophenylbenzothiazolium chloride Synonym
- Rhoduline Yellow Synonym
- Purimofurabin 8G Synonym
- Basic yellow 1 Synonym
- Thioflavin TCN extra Synonym
- Thioflavin TCN Synonym
- Basic Flavine 8G Synonym
- Thioflavin Synonym
- Th-T Synonym
- 19: PN: US20130338076 SEQID: 187 claimed sequence Synonym
- 2-(4-(Dimethylamino)phenyl)-3,6-dimethylbenzo[d]thiazol-3-ium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 318.87 g/mol | CAS Common Chemistry |
| 318.87300000000005 g/mol | RDKit | |
| 318.873 g/mol | RDKit | |
| 318.863 g/mol | chempirical lib | |
| 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 |
| 0.5916 | RDKit | |
| Molar Refractivity | 87.86040000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2353 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 318.09574728800004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 318.87 g/mol. Edit any field — others recompute live.
