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Propylthiouracil
CAS: 51-52-5 | C7H10N2OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
51-52-5
Molecular Formula:
C7H10N2OS
Molecular Mass:
170.24 g/mol
Names and Synonyms:
Propylthiouracil
4(1H)-Pyrimidinone, 2,3-dihydro-6-propyl-2-thioxo-
Uracil, 6-propyl-2-thio-
2,3-Dihydro-6-propyl-2-thioxo-4(1H)-pyrimidinone
2-Mercapto-4-hydroxy-6-n-propylpyrimidine
Procasil
Propacil
Propycil
6-Propyl-2-thio-2,4(1H,3H)pyrimidinedione
Propylthiouracil
6-Propyl-2-thiouracil
6-Propylthiouracil
6-n-Propyl-2-thiouracil
6-n-Propylthiouracil
Prothyran
PTU
2-Thio-4-oxo-6-propyl-1,3-pyrimidine
2-Thio-6-propyl-1,3-pyrimidin-4-one
Thyreostat II
Propyl-Thyracil
2-Mercapto-4-hydroxy-6-propylpyrimidine
Prothiurone
Prothycil
Protiural
Propyl-Thiorist
Propylthiorit
Thiuragyl
Prothiucil
PTU (thyreostatic)
NSC 6498
NSC 70461
2-Mercapto-6-propylpyrimidin-4-ol
6-Propyl-2-thioxo-2,3-dihydro-1H-pyrimidin-4-one
Identifiers:
SMILES:
CCCc1cc(O)nc(S)n1
InChI:
InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)
Key Properties
Melting Point
219-221 °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 | 170.24 g/mol | CAS Common Chemistry |
| 170.237 g/mol | RDKit | |
| 170.05138394 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(NC(=S)N1)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=KNAHARQHSZJURB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 219-221 °C | CAS Common Chemistry |
| Name | Propylthiouracil | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.010000000000005 Ų | RDKit |
| LogP | 1.4233999999999998 | RDKit |
| Molar Refractivity | 44.943800000000024 | RDKit |
