77-27-0
Product Name:
5-ALLYL-5-[1-METHYLBUTYL]-2-THIOBARBITURIC ACID
Formula:
C12H18N2O2S
Synonyms:
5-Allyl-5-(1-methylbutyl)-2-thiobarbituric acid
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Solid |
|---|---|
| Melting Point | 132-133 °C |
| Solubility | 49.4 mg/L (at 25 °C) |
| LogP | 3.23 |
| LogS | -3.46 |
| Dissociation Constants | 7.48 |
| Kovats Retention Index | 1886 1886 1873 1899 |
SAFETY INFORMATION
| Signal word | Danger |
|---|---|
| Pictogram(s) |
 Skull and Crossbones Acute Toxicity GHS06 |
| Precautionary Statement Codes |
P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P280:Wear protective gloves/protective clothing/eye protection/face protection. P301+P310:IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician. |
COMPUTED DESCRIPTORS
| Molecular Weight | 254.35 g/mol |
|---|---|
| XLogP3 | 3.2 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 5 |
| Exact Mass | 254.10889899 g/mol |
| Monoisotopic Mass | 254.10889899 g/mol |
| Topological Polar Surface Area | 90.3 Ų |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 346 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Thiamylal is a member of the class of barbiturates that is 2-thioxodihydropyrimidine-4,6(1H,5H)-dione substituted by a pentan-2-yl and prop-2-en-1-yl group at position 5. It has a role as a sedative. It is a member of barbiturates and an organosulfur compound.