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Molecule
Inh1
CAS: 313553-47-8 · C18H16N2OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 313553-47-8
- Molecular Formula
- C18H16N2OS
- Molecular Mass
- 308.41 g/mol
Identifiers
CAS Registry Number
313553-47-8
SMILES
Cc1ccc(-c2csc(N=C(O)c3ccccc3)n2)c(C)c1
InChI Key
JPMOKRWIYQGMJL-UHFFFAOYSA-N
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)
Names and Synonyms
- Inh1 Synonym
- INH 1 Synonym
- Benzamide, N-[4-(2,4-dimethylphenyl)-2-thiazolyl]- Synonym
- N-[4-(2,4-Dimethylphenyl)-2-thiazolyl]benzamide Synonym
- IBT 13131 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 308.41 g/mol | CAS Common Chemistry |
| 308.40600000000006 g/mol | RDKit | |
| 308.406 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 |
| 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 |
| 45.48 Ų | RDKit | |
| 44.95 Ų | chempirical lib | |
| LogP | 5.063240000000004 | RDKit |
| 5.0632 | RDKit | |
| Molar Refractivity | 92.29180000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| Exact Mass | 308.098334132 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 308.41 g/mol. Edit any field — others recompute live.
