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Molecule
Cymiazole
CAS: 61676-87-7 · C12H14N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 61676-87-7
- Molecular Formula
- C12H14N2S
- Molecular Mass
- 218.33 g/mol
Identifiers
CAS Registry Number
61676-87-7
SMILES
Cc1ccc(N=c2sccn2C)c(C)c1
InChI Key
YUAUPYJCVKNAEC-UHFFFAOYSA-N
InChI
InChI=1S/C12H14N2S/c1-9-4-5-11(10(2)8-9)13-12-14(3)6-7-15-12/h4-8H,1-3H3
Names and Synonyms
- Cymiazole Synonym
- Benzenamine, 2,4-dimethyl-N-(3-methyl-2(3H)-thiazolylidene)- Synonym
- 2,4-Dimethyl-N-(3-methyl-2(3H)-thiazolylidene)benzenamine Synonym
- CGA 50439 Synonym
- Tifatol Synonym
- Xymiazole Synonym
- Besuntol Synonym
- 2-(2′,4′-Dimethylphenylimino)-3-methylthiazoline Synonym
- Cymiazole Synonym
- 2,4-Dimethyl-N-(3-methylthiazol-2(3H)-ylidene)aniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.33 g/mol | CAS Common Chemistry |
| 218.32500000000002 g/mol | RDKit | |
| 218.325 g/mol | RDKit | |
| 219.203 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cymiazole | CAS Common Chemistry |
| Canonical SMILES | N(C1=CC=C(C=C1C)C)=C2SC=CN2C | CAS Common Chemistry |
| InChI | InChI=1S/C12H14N2S/c1-9-4-5-11(10(2)8-9)13-12-14(3)6-7-15-12/h4-8H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YUAUPYJCVKNAEC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 44 °C | CAS Common Chemistry |
| Name | Cymiazole | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.29 Ų | RDKit |
| LogP | 2.9358400000000016 | RDKit |
| 2.9358 | RDKit | |
| Molar Refractivity | 64.42900000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 218.087769448 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 218.33 g/mol. Edit any field — others recompute live.
