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*This document is like a lab demo—an example Certificate of Analysis (COA) that showcases what a COA looks like but may not match the latest batch in all its glory. Think of it as a chemistry experiment: close, but not quite the final reaction!
| IUPAC name | phenylthiourea |
| canonical smiles | C1=CC=C(C=C1)NC(=S)N |
| inchi | InChI=1S/C7H8N2S/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10) |
| inchi key | FULZLIGZKMKICU-UHFFFAOYSA-N |
| molecular formula | C7H8N2S |
| synonyms | |
| Compound Description |
| Molecular Weight: | 152.22 g/mol |
| XLogP3: | 0.7 |
| Hydrogen Bond Donor Count: | 2 |
| Hydrogen Bond Acceptor Count: | 1 |
| Rotatable Bond Count: | 1 |
| Exact Mass: | 152.04081944 g/mol |
| Monoisotopic Mass: | 152.04081944 g/mol |
| Topological Polar Surface Area: | 70.1 Ų |
| Heavy Atom Count: | 10 |
| Formal Charge: | 0 |
| Complexity: | 119 |
| Isotope Atom Count: | 0 |
| Defined Atom Stereocenter Count: | 0 |
| Undefined Atom Stereocenter Count: | 0 |
| Defined Bond Stereocenter Count: | 0 |
| Undefined Bond Stereocenter Count: | 0 |
| Covalently-Bonded Unit Count: | 1 |
| Compound Is Canonicalized: | Yes |
| Related Compounds |
| hazard signal | Danger |
| hazard classes and categories | |
| precautionary statement codes | P261, P264, P270, P272, P280, P301+P316, P302+P352, P321, P330, P333+P317, P362+P364, P405, and P501 |
| hazard statements | |
| hazards summary | After ingestion or skin absorption, may cause difficulty breathing, cyanosis, hypothermia, pleural effusions, pulmonary edema, and hyperglycemia. Teratogenic in mice. No evidence of carcinogenicity in rats or mice. Causes hyperglycemia in intraperitoneal lethal-dose studies of rats. A skin and eye irritant. An irritant. |
| toxicity summary | IDENTIFICATION AND USE: 1-Phenyl-2-thiourea is a bitter or tasteless needle- or prism-like solid material used in medical genetics studies, as a repellent for rats, rabbits, and weasels, and in the production of rodenticides. HUMAN EXPOSURE AND TOXICITY: 1-Phenyl-2-thiourea can be absorbed by ingestion and parenterally; it may be absorbed and cause systemic toxicity following inhalation or dermal exposure. The bitter taste perception is mediated by the tas2r38 gene. Some studies have found higher proportions of nontasters among those with a family history of alcoholism than controls, whereas others have not. ANIMAL STUDIES: Vomiting, noisy or difficult breathing, cyanosis, and hypothermia may occur. Pleural effusions and pulmonary edema have been seen in exposed experimental animals, and this compound destroys cytochrome P450 in vivo. Hypoglycemia lasting for up to 5 hours was seen in rats injected with 1-phenyl-2-thiourea. In mice it was nearly as effective as a strong dose of licl in reducing sucrose drinking. 1-Phenyl-2-thiourea produced a concn-dependent inhibition of rat lung acetylcholinesterase activity in vitro. Phenylthiourea caused mutagenicity in the Salmonella typhimurium assay without S9 activation, but was negative in the salmonella/microsome preincubation assay. At the standard concentration of 0.003% , 1-phenyl-2-thiourea inhibits melanogenesis and reportedly has minimal other effects on zebrafish embryogenesis. The administration of 0.003% 1-phenyl-2-thiourea altered retinoic acid and insulin-like growth factor regulation of neural crest and mesodermal components of craniofacial development. 1-Phenyl-2-thiourea also decreased retinoic acid-induced teratogenic effects on pharyngeal arch and jaw cartilage despite morphologically normal appearing 1-phenyl-2-thiourea -treated controls. 1-Phenyl-2-thiourea inhibited neural crest development at higher concentrations and had the greatest inhibitory effect when added prior to 22 hours post fertilization . Addition of 0.003% 1-phenyl-2-thiourea between 4 and 20 hpf decreased thyroxine in thyroid follicles in the nasopharynx of 96 hpf embryos. 1-Phenyl-2-thiourea is an experimental teratogen in mice. In NTP 78 weeks feeding study 1-phenyl-2-thiourea was not carcinogenic to rats and mice in both males or females. |
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