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Molecule
Propylthiouracil
CAS: 51-52-5 · C7H10N2OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 51-52-5
- Molecular Formula
- C7H10N2OS
- Molecular Mass
- 170.24 g/mol
Identifiers
CAS Registry Number
51-52-5
SMILES
CCCc1cc(O)nc(S)n1
InChI Key
KNAHARQHSZJURB-UHFFFAOYSA-N
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)
Names and Synonyms
- Propylthiouracil Common Name
- 4(1H)-Pyrimidinone, 2,3-dihydro-6-propyl-2-thioxo- Synonym
- Uracil, 6-propyl-2-thio- Synonym
- 2,3-Dihydro-6-propyl-2-thioxo-4(1H)-pyrimidinone Synonym
- 2-Mercapto-4-hydroxy-6-n-propylpyrimidine Synonym
- Procasil Synonym
- Propacil Synonym
- Propycil Synonym
- 6-Propyl-2-thio-2,4(1H,3H)pyrimidinedione Synonym
- Propylthiouracil Synonym
- 6-Propyl-2-thiouracil Synonym
- 6-Propylthiouracil Synonym
- 6-n-Propyl-2-thiouracil Synonym
- 6-n-Propylthiouracil Synonym
- Prothyran Synonym
- PTU Synonym
- 2-Thio-4-oxo-6-propyl-1,3-pyrimidine Synonym
- 2-Thio-6-propyl-1,3-pyrimidin-4-one Synonym
- Thyreostat II Synonym
- Propyl-Thyracil Synonym
- 2-Mercapto-4-hydroxy-6-propylpyrimidine Synonym
- Prothiurone Synonym
- Prothycil Synonym
- Protiural Synonym
- Propyl-Thiorist Synonym
- Propylthiorit Synonym
- Thiuragyl Synonym
- Prothiucil Synonym
- PTU (thyreostatic) Synonym
- NSC 6498 Synonym
- NSC 70461 Synonym
- 2-Mercapto-6-propylpyrimidin-4-ol Synonym
- 6-Propyl-2-thioxo-2,3-dihydro-1H-pyrimidin-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.24 g/mol | CAS Common Chemistry |
| 170.237 g/mol | RDKit | |
| 170.23 g/mol | chempirical lib | |
| 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 |
| 46.01 Ų | RDKit | |
| LogP | 1.4233999999999998 | RDKit |
| 1.4234 | RDKit | |
| 1.37 | chempirical lib | |
| Molar Refractivity | 44.943800000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 170.05138394 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 170.24 g/mol. Edit any field — others recompute live.
