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4-[1,1′-Biphenyl]-4-Yl-2-Thiazolamine
CAS: 2834-79-9 | C15H12N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2834-79-9
Molecular Formula:
C15H12N2S
Molecular Mass:
252.34 g/mol
Names and Synonyms:
4-[1,1′-Biphenyl]-4-Yl-2-Thiazolamine
2-Thiazolamine, 4-[1,1′-biphenyl]-4-yl-
Thiazole, 2-amino-4-(4-biphenylyl)-
4-[1,1′-Biphenyl]-4-yl-2-thiazolamine
4-(1,1′-Biphenyl-4-yl)-2-amino-1,3-thiazole
4-(4-Phenylphenyl)thiazol-2-amine
Identifiers:
SMILES:
N=c1[nH]c(-c2ccc(-c3ccccc3)cc2)cs1
InChI:
InChI=1S/C15H12N2S/c16-15-17-14(10-18-15)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-10H,(H2,16,17)
Key Properties
Melting Point
207-208 °C
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 | 252.34 g/mol | CAS Common Chemistry |
| 252.34200000000004 g/mol | RDKit | |
| 252.072119384 g/mol | RDKit | |
| 252.342 g/mol | RDKit | |
| 341.169 g/mol | chempirical lib | |
| Canonical SMILES | N1=C(SC=C1C=2C=CC(=CC2)C=3C=CC=CC3)N | CAS Common Chemistry |
| InChI | InChI=1S/C15H12N2S/c16-15-17-14(10-18-15)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-10H,(H2,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=HTAUVJPDFDVVHV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 207-208 °C | CAS Common Chemistry |
| Name | 4-[1,1′-Biphenyl]-4-yl-2-thiazolamine | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| 17 | chempirical lib | |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| 2 | chempirical lib | |
| Topological Polar Surface Area | 39.64 Ų | RDKit |
| 24.0 Ų | chempirical lib | |
| LogP | 3.8896700000000015 | RDKit |
| 3.8897 | RDKit | |
| 1.81 | chempirical lib | |
| Molar Refractivity | 75.39640000000003 | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| 0.07 | chempirical lib |
Related
Related molecules
Other compounds with formula C15H12N2S.
