benzyl N-cyano-N'-prop-2-enylcarbamimidothioate
TL;DR: benzyl N-cyano-N'-prop-2-enylcarbamimidothioate (CAS 445385-72-8) is a chemical compound with molecular formula C12H13N3S and molecular weight 231.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
benzyl N-cyano-N'-prop-2-enylcarbamimidothioate
Also Known As: ART-CHEM-ACB ACB004836, benzyl N-cyano-N'-prop-2-enylcarbamimidothioate, benzyl N-allyl-N'-cyanoimidothiocarbamate, (E)-benzyl N-allyl-N'-cyanocarbamimidothioate, benzyl N'-cyano-N-prop-2-en-1-ylcarbamimidothioate
| Molecular Formula | C12H13N3S |
|---|---|
| Molecular Weight | 231.08 g/mol |
| LogP | 2.53248 |
| Topological Polar Surface Area | 48.18 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 231.08302 |
| Heavy Atoms | 16 |
| Complexity | 392.47495 |
Chemical Identifiers
| CAS Number | 445385-72-8 |
|---|---|
| SMILES | C=CCN=C(NC#N)SCC1=CC=CC=C1 |
Product Overview
benzyl N-cyano-N'-prop-2-enylcarbamimidothioate (CAS 445385-72-8), with molecular formula C12H13N3S and molecular weight 231.08 g/mol. IUPAC: benzyl N-cyano-N'-prop-2-enylcarbamimidothioate.
Chemical Property Profile of benzyl N-cyano-N'-prop-2-enylcarbamimidothioate
Property Insights of benzyl N-cyano-N'-prop-2-enylcarbamimidothioate
The XLogP value of 2.53248 suggests moderate lipophilicity, balancing water solubility and membrane permeability for benzyl N-cyano-N'-prop-2-enylcarbamimidothioate. With a topological polar surface area (TPSA) of 48.18 Ų, benzyl N-cyano-N'-prop-2-enylcarbamimidothioate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, benzyl N-cyano-N'-prop-2-enylcarbamimidothioate has 1 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of benzyl N-cyano-N'-prop-2-enylcarbamimidothioate?
The CAS number of benzyl N-cyano-N'-prop-2-enylcarbamimidothioate is 445385-72-8.
What is the molecular formula of benzyl N-cyano-N'-prop-2-enylcarbamimidothioate?
The molecular formula of benzyl N-cyano-N'-prop-2-enylcarbamimidothioate is C12H13N3S.
What is the molecular weight of benzyl N-cyano-N'-prop-2-enylcarbamimidothioate?
The molecular weight of benzyl N-cyano-N'-prop-2-enylcarbamimidothioate is 231.08 g/mol.
Where can I buy benzyl N-cyano-N'-prop-2-enylcarbamimidothioate?
You can request a quote for benzyl N-cyano-N'-prop-2-enylcarbamimidothioate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for benzyl N-cyano-N'-prop-2-enylcarbamimidothioate?
Yes, KEHONG BIO provides custom synthesis services for benzyl N-cyano-N'-prop-2-enylcarbamimidothioate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.