C16H22ClN5O3S2
TL;DR: C16H22ClN5O3S2 (CAS 104946-81-8) is a chemical compound with molecular formula C16H22ClN5O3S2 and molecular weight 431.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl (1Z)-N-[[(4-chloro-2-methylphenyl)iminomethyl-methylamino]sulfanyl-methylcarbamoyl]oxy-2-(dimethylamino)-2-oxoethanimidothioate
Also Known As: Ethanimidothioic acid, N-((((((((4-chloro-2-methylphenyl)imino)methyl)methylamino)thio)methylamino)carbonyl)oxy)-2-(dimethylamino)-2-oxo-, methyl ester
| Molecular Formula | C16H22ClN5O3S2 |
|---|---|
| Molecular Weight | 431.09 g/mol |
| LogP | 3.63632 |
| Topological Polar Surface Area | 77.81 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 5 |
| Exact Mass | 431.08527 |
| Heavy Atoms | 27 |
| Complexity | 742.766 |
Chemical Identifiers
| CAS Number | 104946-81-8 |
|---|---|
| SMILES | CC1=C(C=CC(=C1)Cl)N=CN(C)SN(C)C(=O)O/N=C(/C(=O)N(C)C)\SC |
Product Overview
C16H22ClN5O3S2 (CAS 104946-81-8), with molecular formula C16H22ClN5O3S2 and molecular weight 431.09 g/mol. IUPAC: methyl (1Z)-N-[[(4-chloro-2-methylphenyl)iminomethyl-methylamino]sulfanyl-methylcarbamoyl]oxy-2-(dimethylamino)-2-oxoethanimidothioate.
Chemical Property Profile of C16H22ClN5O3S2
Property Insights of C16H22ClN5O3S2
The XLogP value of 3.63632 indicates that C16H22ClN5O3S2 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 77.81 Ų falls within the moderate polarity range, balancing permeability and solubility for C16H22ClN5O3S2. Following Lipinski's Rule of Five, C16H22ClN5O3S2 has 0 hydrogen bond donor(s) and 7 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 C16H22ClN5O3S2?
The CAS number of C16H22ClN5O3S2 is 104946-81-8.
What is the molecular formula of C16H22ClN5O3S2?
The molecular formula of C16H22ClN5O3S2 is C16H22ClN5O3S2.
What is the molecular weight of C16H22ClN5O3S2?
The molecular weight of C16H22ClN5O3S2 is 431.09 g/mol.
Where can I buy C16H22ClN5O3S2?
You can request a quote for C16H22ClN5O3S2 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for C16H22ClN5O3S2?
Yes, KEHONG BIO provides custom synthesis services for C16H22ClN5O3S2 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.