2-chlorobenzyl N'-cyano-N-prop-2-en-1-ylcarbamimidothioate
TL;DR: 2-chlorobenzyl N'-cyano-N-prop-2-en-1-ylcarbamimidothioate (CAS 445385-69-3) is a chemical compound with molecular formula C12H12ClN3S and molecular weight 265.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2-chlorophenyl)methyl N-cyano-N'-prop-2-enylcarbamimidothioate
Also Known As: 2-chlorobenzyl N-allyl-N'-cyanoimidothiocarbamate, AM-807/14960924, (E)-2-chlorobenzyl N-allyl-N'-cyanocarbamimidothioate, 2-chlorobenzyl N'-cyano-N-prop-2-en-1-ylcarbamimidothioate, (2-chlorophenyl)methyl N-cyano-N'-prop-2-enylcarbamimidothioate
| Molecular Formula | C12H12ClN3S |
|---|---|
| Molecular Weight | 265.04 g/mol |
| LogP | 3.6 |
| Topological Polar Surface Area | 73.5 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 6 |
| Exact Mass | 265.04404 |
| Heavy Atoms | 17 |
| Complexity | 321.0 |
Chemical Identifiers
| CAS Number | 445385-69-3 |
|---|---|
| SMILES | C=CCN=C(NC#N)SCC1=CC=CC=C1Cl |
| InChIKey | HPDLBSMPPLUKAM-UHFFFAOYSA-N |
Product Overview
2-chlorobenzyl N'-cyano-N-prop-2-en-1-ylcarbamimidothioate (CAS 445385-69-3), with molecular formula C12H12ClN3S and molecular weight 265.04 g/mol. IUPAC: (2-chlorophenyl)methyl N-cyano-N'-prop-2-enylcarbamimidothioate.
Chemical Property Profile of 2-chlorobenzyl N'-cyano-N-prop-2-en-1-ylcarbamimidothioate
Property Insights of 2-chlorobenzyl N'-cyano-N-prop-2-en-1-ylcarbamimidothioate
The XLogP value of 3.6 indicates that 2-chlorobenzyl N'-cyano-N-prop-2-en-1-ylcarbamimidothioate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 73.5 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-chlorobenzyl N'-cyano-N-prop-2-en-1-ylcarbamimidothioate. Following Lipinski's Rule of Five, 2-chlorobenzyl N'-cyano-N-prop-2-en-1-ylcarbamimidothioate 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 2-chlorobenzyl N'-cyano-N-prop-2-en-1-ylcarbamimidothioate?
The CAS number of 2-chlorobenzyl N'-cyano-N-prop-2-en-1-ylcarbamimidothioate is 445385-69-3.
What is the molecular formula of 2-chlorobenzyl N'-cyano-N-prop-2-en-1-ylcarbamimidothioate?
The molecular formula of 2-chlorobenzyl N'-cyano-N-prop-2-en-1-ylcarbamimidothioate is C12H12ClN3S.
What is the molecular weight of 2-chlorobenzyl N'-cyano-N-prop-2-en-1-ylcarbamimidothioate?
The molecular weight of 2-chlorobenzyl N'-cyano-N-prop-2-en-1-ylcarbamimidothioate is 265.04 g/mol.
Where can I buy 2-chlorobenzyl N'-cyano-N-prop-2-en-1-ylcarbamimidothioate?
You can request a quote for 2-chlorobenzyl N'-cyano-N-prop-2-en-1-ylcarbamimidothioate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-chlorobenzyl N'-cyano-N-prop-2-en-1-ylcarbamimidothioate?
Yes, KEHONG BIO provides custom synthesis services for 2-chlorobenzyl N'-cyano-N-prop-2-en-1-ylcarbamimidothioate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.