1-Cyano-2-(5,5-dichloro-2-methylpenta-2,4-dienyl)-3-methylisothiourea
TL;DR: 1-Cyano-2-(5,5-dichloro-2-methylpenta-2,4-dienyl)-3-methylisothiourea (CAS 845879-16-5) is a chemical compound with molecular formula C9H11Cl2N3S and molecular weight 263.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2E)-5,5-dichloro-2-methylpenta-2,4-dienyl] N-cyano-N'-methylcarbamimidothioate
Also Known As: AI-067/31569015, 1-Cyano-2-(5,5-dichloro-2-methylpenta-2,4-dienyl)-3-methylisothiourea, 5,5-dichloro-2-methyl-2,4-pentadienyl N'-cyano-N-methylimidothiocarbamate, [(2E)-5,5-dichloro-2-methylpenta-2,4-dienyl] N-cyano-N'-methylcarbamimidothioate
| Molecular Formula | C9H11Cl2N3S |
|---|---|
| Molecular Weight | 263.01 g/mol |
| LogP | 3.04138 |
| Topological Polar Surface Area | 48.18 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 263.00507 |
| Heavy Atoms | 15 |
| Complexity | 324.73938 |
Chemical Identifiers
| CAS Number | 845879-16-5 |
|---|---|
| SMILES | C/C(=C\C=C(Cl)Cl)/CSC(=NC)NC#N |
Product Overview
1-Cyano-2-(5,5-dichloro-2-methylpenta-2,4-dienyl)-3-methylisothiourea (CAS 845879-16-5), with molecular formula C9H11Cl2N3S and molecular weight 263.01 g/mol. IUPAC: [(2E)-5,5-dichloro-2-methylpenta-2,4-dienyl] N-cyano-N'-methylcarbamimidothioate.
Chemical Property Profile of 1-Cyano-2-(5,5-dichloro-2-methylpenta-2,4-dienyl)-3-methylisothiourea
Property Insights of 1-Cyano-2-(5,5-dichloro-2-methylpenta-2,4-dienyl)-3-methylisothiourea
The XLogP value of 3.04138 indicates that 1-Cyano-2-(5,5-dichloro-2-methylpenta-2,4-dienyl)-3-methylisothiourea is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 48.18 Ų, 1-Cyano-2-(5,5-dichloro-2-methylpenta-2,4-dienyl)-3-methylisothiourea exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-Cyano-2-(5,5-dichloro-2-methylpenta-2,4-dienyl)-3-methylisothiourea 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 1-Cyano-2-(5,5-dichloro-2-methylpenta-2,4-dienyl)-3-methylisothiourea?
The CAS number of 1-Cyano-2-(5,5-dichloro-2-methylpenta-2,4-dienyl)-3-methylisothiourea is 845879-16-5.
What is the molecular formula of 1-Cyano-2-(5,5-dichloro-2-methylpenta-2,4-dienyl)-3-methylisothiourea?
The molecular formula of 1-Cyano-2-(5,5-dichloro-2-methylpenta-2,4-dienyl)-3-methylisothiourea is C9H11Cl2N3S.
What is the molecular weight of 1-Cyano-2-(5,5-dichloro-2-methylpenta-2,4-dienyl)-3-methylisothiourea?
The molecular weight of 1-Cyano-2-(5,5-dichloro-2-methylpenta-2,4-dienyl)-3-methylisothiourea is 263.01 g/mol.
Where can I buy 1-Cyano-2-(5,5-dichloro-2-methylpenta-2,4-dienyl)-3-methylisothiourea?
You can request a quote for 1-Cyano-2-(5,5-dichloro-2-methylpenta-2,4-dienyl)-3-methylisothiourea directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Cyano-2-(5,5-dichloro-2-methylpenta-2,4-dienyl)-3-methylisothiourea?
Yes, KEHONG BIO provides custom synthesis services for 1-Cyano-2-(5,5-dichloro-2-methylpenta-2,4-dienyl)-3-methylisothiourea and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.