Carbamimidothioic acid, N-cyano-N'-2-propen-1-yl-, 2-oxo-2-phenylethyl ester
TL;DR: Carbamimidothioic acid, N-cyano-N'-2-propen-1-yl-, 2-oxo-2-phenylethyl ester (CAS 118068-53-4) is a chemical compound with molecular formula C13H13N3OS and molecular weight 259.07794 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
phenacyl N-cyano-N'-prop-2-enylcarbamimidothioate
Also Known As: phenacyl N-cyano-N'-prop-2-enylcarbamimidothioate, 2-Oxo-2-phenylethyl N-allyl-N'-cyanoimidothiocarbamate, (Z)-2-oxo-2-phenylethyl N-allyl-N'-cyanocarbamimidothioate, Carbamimidothioic acid, N-cyano-N'-2-propen-1-yl-, 2-oxo-2-phenylethyl ester
Technical Specifications
| Molecular Formula | C13H13N3OS |
| Molecular Weight | 259.07794 g/mol |
| XLogP | 2.9 |
| Topological Polar Surface Area (TPSA) | 90.6 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 7 |
| Exact Mass | 259.07794 Da |
| Heavy Atoms | 18 |
| Complexity | 364.0 |
| SMILES | C=CCN=C(NC#N)SCC(=O)C1=CC=CC=C1 |
| InChIKey | BTFDVOOXSWNBKC-UHFFFAOYSA-N |
Chemical Property Profile of Carbamimidothioic acid, N-cyano-N'-2-propen-1-yl-, 2-oxo-2-phenylethyl ester
Property Insights of Carbamimidothioic acid, N-cyano-N'-2-propen-1-yl-, 2-oxo-2-phenylethyl ester
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Carbamimidothioic acid, N-cyano-N'-2-propen-1-yl-, 2-oxo-2-phenylethyl ester. The TPSA of 90.6 Ų falls within the moderate polarity range, balancing permeability and solubility for Carbamimidothioic acid, N-cyano-N'-2-propen-1-yl-, 2-oxo-2-phenylethyl ester. Following Lipinski's Rule of Five, Carbamimidothioic acid, N-cyano-N'-2-propen-1-yl-, 2-oxo-2-phenylethyl ester has 1 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of Carbamimidothioic acid, N-cyano-N'-2-propen-1-yl-, 2-oxo-2-phenylethyl ester?
The CAS number of Carbamimidothioic acid, N-cyano-N'-2-propen-1-yl-, 2-oxo-2-phenylethyl ester is 118068-53-4.
What is the molecular formula of Carbamimidothioic acid, N-cyano-N'-2-propen-1-yl-, 2-oxo-2-phenylethyl ester?
The molecular formula of Carbamimidothioic acid, N-cyano-N'-2-propen-1-yl-, 2-oxo-2-phenylethyl ester is C13H13N3OS.
What is the molecular weight of Carbamimidothioic acid, N-cyano-N'-2-propen-1-yl-, 2-oxo-2-phenylethyl ester?
The molecular weight of Carbamimidothioic acid, N-cyano-N'-2-propen-1-yl-, 2-oxo-2-phenylethyl ester is 259.07794 g/mol.
Where can I buy Carbamimidothioic acid, N-cyano-N'-2-propen-1-yl-, 2-oxo-2-phenylethyl ester?
You can request a quote for Carbamimidothioic acid, N-cyano-N'-2-propen-1-yl-, 2-oxo-2-phenylethyl ester directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Carbamimidothioic acid, N-cyano-N'-2-propen-1-yl-, 2-oxo-2-phenylethyl ester?
Yes, CoreyChem provides custom synthesis services for Carbamimidothioic acid, N-cyano-N'-2-propen-1-yl-, 2-oxo-2-phenylethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.