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Molecule
Prothionamide
CAS: 14222-60-7 · C9H12N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 14222-60-7
- Molecular Formula
- C9H12N2S
- Molecular Mass
- 180.28 g/mol
Identifiers
CAS Registry Number
14222-60-7
SMILES
CCCc1cc(C(=N)S)ccn1
InChI Key
VRDIULHPQTYCLN-UHFFFAOYSA-N
InChI
InChI=1S/C9H12N2S/c1-2-3-8-6-7(9(10)12)4-5-11-8/h4-6H,2-3H2,1H3,(H2,10,12)
Names and Synonyms
- Prothionamide Common Name
- 4-Pyridinecarbothioamide, 2-propyl- Synonym
- Isonicotinamide, 2-propylthio- Synonym
- 2-Propyl-4-pyridinecarbothioamide Synonym
- 2-Propylthioisonicotinamide Synonym
- Prothionamide Synonym
- Trevintix Synonym
- Ektebin Synonym
- Protionamid Synonym
- 2-Propylisonicotinylthioamide Synonym
- 9778 R. P. Synonym
- Tebeform Synonym
- 1321TH Synonym
- Tuberex Synonym
- Protion Synonym
- Protionamide Synonym
- Protionizina Synonym
- TH 1321 Synonym
- RP 9778 Synonym
- 2-Propylpyridine-4-thiocarboxamide Synonym
- Peteha Synonym
- Tuberamin Synonym
- 2-Propylpyridine-4-carboimidothioic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.28 g/mol | CAS Common Chemistry |
| 180.276 g/mol | RDKit | |
| 180.269 g/mol | chempirical lib | |
| Canonical SMILES | S=C(N)C=1C=CN=C(C1)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H12N2S/c1-2-3-8-6-7(9(10)12)4-5-11-8/h4-6H,2-3H2,1H3,(H2,10,12) | CAS Common Chemistry |
| InChI Key | InChIKey=VRDIULHPQTYCLN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 136.7 °C | CAS Common Chemistry |
| Name | Prothionamide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 36.74 Ų | RDKit |
| LogP | 2.28927 | RDKit |
| 2.2893 | RDKit | |
| 2.08 | chempirical lib | |
| Molar Refractivity | 54.04670000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 180.072119384 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 |
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200 ppm
180
160
140
120
100
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60
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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 = 180.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12N2S.
