Structural formula
| Physical competition number | 014Z |
|---|---|
| Molecular formula | C7H10N2OS |
| Molecular weight | 170.23 |
| label |
propylthiouracil, 6-propyl-2-thio-2,3-dihydro-4(1H)-pyrimidinone, propylthiouracil, 6-propyl-2-thiouracil, 4-Hydroxy-2-mercapto-6-propylpyrimidine |
Numbering system
CAS number:51-52-5
MDL number:MFCD00006041
EINECS number:200-103-2
RTECS number:YR1400000
BRN number:130039
PubChem number:24898446
Physical property data
1. Properties: White crystalline powder. Bitter taste.
2. Density (g/mL, 25/4℃): Undetermined
3. Relative vapor density (g/mL, air=1): Undetermined
4. Melting point (oC): 218-221
5. Boiling point (oC, normal pressure): Undetermined
6. Boiling point (oC, 5.2kPa): Undetermined
7. Refractive index: Undetermined
8. Flash point (oC): Undetermined
9. Specific rotation (o): [ α]54621 +2.97° (0.74g dissolved in 6g 0.5mol/L sodium hydroxide + 14g ethanol)
10. Autoignition point or Ignition temperature (oC): Not determined
11. Vapor pressure (kPa, 25oC): Not determined
12. Saturated vapor pressure (kPa, 60oC): Not determined
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13. Heat of combustion (KJ/mol): Undetermined
14. Critical temperature (oC): Undetermined
15. Critical pressure (KPa): Undetermined Determined
16. Log value of oil-water (octanol/water) partition coefficient: Undetermined
17. Explosion upper limit (%, V/V): Undetermined
18. Lower explosion limit (%, V/V): Undetermined
19. Solubility: Very slightly soluble in water, slightly soluble in ethanol, ether, and chloroform. Easily soluble in ammonia test solution and sodium hydroxide solution.
Toxicological data
None
Ecological data
None
Molecular structure data
1. Molar refractive index: 46.67
2. Molar volume (cm3/mol): 136.2
3. Isotonic specific volume (90.2K ): 375.4
4. Surface tension (dyne/cm): 57.6
5. Polarizability (10-24cm3): 18.50
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): 0.8
2. Number of hydrogen bond donors: 2
3. Number of hydrogen bond acceptors: 2
4. Number of rotatable chemical bonds: 2
5. Number of tautomers: 17
6. Topological molecule polar surface area 73.2
7. Number of heavy atoms: 11
8. Surface charge: 0
9. Complexity: 223
10. Number of isotope atoms: 0
11. Determine the number of atomic stereocenters: 0
12. Uncertain number of atomic stereocenters: 0
13. Determined number of chemical bond stereocenters: 0
14. Uncertain chemical bond stereocenters Number of centers: 0
15. Number of covalent bond units: 1
Properties and stability
Use with caution by pregnant and lactating women. It should not be used in patients with nodular goiter combined with hyperthyroidism or thyroid cancer. Care must be taken when using sulfonamides, para-aminosalicylic acid, phenylbutazone, vitamin B12, tolasulin, sulfonylureas, barbiturates, etc. in combination. Avoid taking iodine before taking it.
Storage method
This product should be sealed and stored in a cool, dry place.
Synthesis method
It is obtained by the condensation of β-oxohexanoic acid ester and thiourea. It is also obtained by the condensation of butyryl ethyl acetate and thiourea.
Purpose
Antithyroid drugs. Used to combat hyperthyroidism, toxic goiter, or in preparation for thyroid surgery. Biochemical research.
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