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Prothionamide
CAS: 14222-60-7 | C9H12N2S
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
14222-60-7
Molecular Formula:
C9H12N2S
Molecular Mass:
180.28 g/mol
Names and Synonyms:
Prothionamide
4-Pyridinecarbothioamide, 2-propyl-
Isonicotinamide, 2-propylthio-
2-Propyl-4-pyridinecarbothioamide
2-Propylthioisonicotinamide
Prothionamide
Trevintix
Ektebin
Protionamid
2-Propylisonicotinylthioamide
9778 R. P.
Tebeform
1321TH
Tuberex
Protion
Protionamide
Protionizina
TH 1321
RP 9778
2-Propylpyridine-4-thiocarboxamide
Peteha
Tuberamin
2-Propylpyridine-4-carboimidothioic acid
Identifiers:
SMILES:
CCCc1cc(C(=N)S)ccn1
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)
Key Properties
Melting Point
136.7 °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 | 180.28 g/mol | CAS Common Chemistry |
| 180.276 g/mol | RDKit | |
| 180.072119384 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 54.04670000000002 | RDKit |
