Methyl 4,5-dimethoxy-2-(((benzylamino)thioxomethyl)amino)benzoate
TL;DR: Methyl 4,5-dimethoxy-2-(((benzylamino)thioxomethyl)amino)benzoate (CAS 893171-57-8) is a chemical compound with molecular formula C18H20N2O4S and molecular weight 360.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-(benzylcarbamothioylamino)-4,5-dimethoxybenzoate
Also Known As: methyl 2-[(benzylcarbamothioyl)amino]-4,5-dimethoxybenzoate, METHYL 4,5-DIMETHOXY-2-(((BENZYLAMINO)THIOXOMETHYL)AMINO)BENZOATE, methyl 2-(benzylcarbamothioylamino)-4,5-dimethoxybenzoate, methyl 2-(benzylcarbamothioylamino)-4,5-dimethoxy-benzoate, Methyl 2-(benzylthiocarbamoylamino)-4,5-dimethoxy-benzoate
| Molecular Formula | C18H20N2O4S |
|---|---|
| Molecular Weight | 360.11 g/mol |
| LogP | 2.977 |
| Topological Polar Surface Area | 68.82 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Exact Mass | 360.11438 |
| Heavy Atoms | 25 |
| Complexity | 750.24133 |
Chemical Identifiers
| CAS Number | 893171-57-8 |
|---|---|
| SMILES | COC1=C(C=C(C(=C1)C(=O)OC)NC(=S)NCC2=CC=CC=C2)OC |
Product Overview
Methyl 4,5-dimethoxy-2-(((benzylamino)thioxomethyl)amino)benzoate (CAS 893171-57-8), with molecular formula C18H20N2O4S and molecular weight 360.11 g/mol. IUPAC: methyl 2-(benzylcarbamothioylamino)-4,5-dimethoxybenzoate.
Chemical Property Profile of Methyl 4,5-dimethoxy-2-(((benzylamino)thioxomethyl)amino)benzoate
Property Insights of Methyl 4,5-dimethoxy-2-(((benzylamino)thioxomethyl)amino)benzoate
The XLogP value of 2.977 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 4,5-dimethoxy-2-(((benzylamino)thioxomethyl)amino)benzoate. The TPSA of 68.82 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 4,5-dimethoxy-2-(((benzylamino)thioxomethyl)amino)benzoate. Following Lipinski's Rule of Five, Methyl 4,5-dimethoxy-2-(((benzylamino)thioxomethyl)amino)benzoate has 2 hydrogen bond donor(s) and 5 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 Methyl 4,5-dimethoxy-2-(((benzylamino)thioxomethyl)amino)benzoate?
The CAS number of Methyl 4,5-dimethoxy-2-(((benzylamino)thioxomethyl)amino)benzoate is 893171-57-8.
What is the molecular formula of Methyl 4,5-dimethoxy-2-(((benzylamino)thioxomethyl)amino)benzoate?
The molecular formula of Methyl 4,5-dimethoxy-2-(((benzylamino)thioxomethyl)amino)benzoate is C18H20N2O4S.
What is the molecular weight of Methyl 4,5-dimethoxy-2-(((benzylamino)thioxomethyl)amino)benzoate?
The molecular weight of Methyl 4,5-dimethoxy-2-(((benzylamino)thioxomethyl)amino)benzoate is 360.11 g/mol.
Where can I buy Methyl 4,5-dimethoxy-2-(((benzylamino)thioxomethyl)amino)benzoate?
You can request a quote for Methyl 4,5-dimethoxy-2-(((benzylamino)thioxomethyl)amino)benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 4,5-dimethoxy-2-(((benzylamino)thioxomethyl)amino)benzoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 4,5-dimethoxy-2-(((benzylamino)thioxomethyl)amino)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.