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Methyl (4-{[(pyridin-3-ylmethyl)carbamothioyl]amino}phenyl)acetate
TL;DR: Methyl (4-{[(pyridin-3-ylmethyl)carbamothioyl]amino}phenyl)acetate (CAS 516457-39-9) is a chemical compound with molecular formula C16H17N3O2S and molecular weight 315.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]acetate
Also Known As: methyl (4-{[(pyridin-3-ylmethyl)carbamothioyl]amino}phenyl)acetate, methyl 2-(4-(3-(pyridin-3-ylmethyl)thioureido)phenyl)acetate, methyl 2-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]acetate, methyl 2-[4-({[(3-pyridylmethyl)amino]thioxomethyl}amino)phenyl]acetate, METHYL 2-[4-({[(3-PYRIDYLMETHYL)AMINO]CARBOTHIOYL}AMINO)PHENYL]ACETATE
| Molecular Formula | C16H17N3O2S |
|---|---|
| Molecular Weight | 315.10 g/mol |
| LogP | 2.2837 |
| Topological Polar Surface Area | 63.25 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 315.10416 |
| Heavy Atoms | 22 |
| Complexity | 629.599 |
Chemical Identifiers
| CAS Number | 516457-39-9 |
|---|---|
| SMILES | COC(=O)CC1=CC=C(C=C1)NC(=S)NCC2=CN=CC=C2 |
Product Overview
Methyl (4-{[(pyridin-3-ylmethyl)carbamothioyl]amino}phenyl)acetate (CAS 516457-39-9), with molecular formula C16H17N3O2S and molecular weight 315.10 g/mol. IUPAC: methyl 2-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]acetate.
Chemical Property Profile of Methyl (4-{[(pyridin-3-ylmethyl)carbamothioyl]amino}phenyl)acetate
Property Insights of Methyl (4-{[(pyridin-3-ylmethyl)carbamothioyl]amino}phenyl)acetate
The XLogP value of 2.2837 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl (4-{[(pyridin-3-ylmethyl)carbamothioyl]amino}phenyl)acetate. The TPSA of 63.25 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl (4-{[(pyridin-3-ylmethyl)carbamothioyl]amino}phenyl)acetate. Following Lipinski's Rule of Five, Methyl (4-{[(pyridin-3-ylmethyl)carbamothioyl]amino}phenyl)acetate has 2 hydrogen bond donor(s) and 4 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-{[(pyridin-3-ylmethyl)carbamothioyl]amino}phenyl)acetate?
The CAS number of Methyl (4-{[(pyridin-3-ylmethyl)carbamothioyl]amino}phenyl)acetate is 516457-39-9.
What is the molecular formula of Methyl (4-{[(pyridin-3-ylmethyl)carbamothioyl]amino}phenyl)acetate?
The molecular formula of Methyl (4-{[(pyridin-3-ylmethyl)carbamothioyl]amino}phenyl)acetate is C16H17N3O2S.
What is the molecular weight of Methyl (4-{[(pyridin-3-ylmethyl)carbamothioyl]amino}phenyl)acetate?
The molecular weight of Methyl (4-{[(pyridin-3-ylmethyl)carbamothioyl]amino}phenyl)acetate is 315.10 g/mol.
Where can I buy Methyl (4-{[(pyridin-3-ylmethyl)carbamothioyl]amino}phenyl)acetate?
You can request a quote for Methyl (4-{[(pyridin-3-ylmethyl)carbamothioyl]amino}phenyl)acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl (4-{[(pyridin-3-ylmethyl)carbamothioyl]amino}phenyl)acetate?
Yes, KEHONG BIO provides custom synthesis services for Methyl (4-{[(pyridin-3-ylmethyl)carbamothioyl]amino}phenyl)acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.