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Inh1
CAS: 313553-47-8 | C18H16N2OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
313553-47-8
Molecular Formula:
C18H16N2OS
Molecular Mass:
308.41 g/mol
Names and Synonyms:
Inh1
INH 1
Benzamide, N-[4-(2,4-dimethylphenyl)-2-thiazolyl]-
N-[4-(2,4-Dimethylphenyl)-2-thiazolyl]benzamide
IBT 13131
Identifiers:
SMILES:
Cc1ccc(-c2csc(N=C(O)c3ccccc3)n2)c(C)c1
InChI:
InChI=1S/C18H16N2OS/c1-12-8-9-15(13(2)10-12)16-11-22-18(19-16)20-17(21)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,19,20,21)
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 | 308.41 g/mol | CAS Common Chemistry |
| 308.40600000000006 g/mol | RDKit | |
| 308.098334132 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/INH1 | CAS Common Chemistry |
| Canonical SMILES | O=C(NC1=NC(=CS1)C=2C=CC(=CC2C)C)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C18H16N2OS/c1-12-8-9-15(13(2)10-12)16-11-22-18(19-16)20-17(21)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,19,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=JPMOKRWIYQGMJL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-[4-(2,4-Dimethylphenyl)-2-thiazolyl]benzamide | CAS Common Chemistry |
| INH1 | CAS Common Chemistry | |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 45.480000000000004 Ų | RDKit |
| LogP | 5.063240000000004 | RDKit |
| Molar Refractivity | 92.29180000000004 | RDKit |
