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Methyl (4-{[(isobutylamino)carbothioyl]amino}phenyl)acetate
TL;DR: Methyl (4-{[(isobutylamino)carbothioyl]amino}phenyl)acetate (CAS 516456-87-4) is a chemical compound with molecular formula C14H20N2O2S and molecular weight 280.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-[4-(2-methylpropylcarbamothioylamino)phenyl]acetate
Also Known As: VU0047740-1, methyl (4-{[(isobutylamino)carbothioyl]amino}phenyl)acetate, AJ-292/42035036, methyl 2-(4-(3-isobutylthioureido)phenyl)acetate, methyl (4-{[(isobutylamino)carbonothioyl]amino}phenyl)acetate
| Molecular Formula | C14H20N2O2S |
|---|---|
| Molecular Weight | 280.12 g/mol |
| LogP | 2.3445 |
| Topological Polar Surface Area | 50.36 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 280.12454 |
| Heavy Atoms | 19 |
| Complexity | 429.57703 |
Chemical Identifiers
| CAS Number | 516456-87-4 |
|---|---|
| SMILES | CC(C)CNC(=S)NC1=CC=C(C=C1)CC(=O)OC |
Product Overview
Methyl (4-{[(isobutylamino)carbothioyl]amino}phenyl)acetate (CAS 516456-87-4), with molecular formula C14H20N2O2S and molecular weight 280.12 g/mol. IUPAC: methyl 2-[4-(2-methylpropylcarbamothioylamino)phenyl]acetate.
Chemical Property Profile of Methyl (4-{[(isobutylamino)carbothioyl]amino}phenyl)acetate
Property Insights of Methyl (4-{[(isobutylamino)carbothioyl]amino}phenyl)acetate
The XLogP value of 2.3445 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl (4-{[(isobutylamino)carbothioyl]amino}phenyl)acetate. With a topological polar surface area (TPSA) of 50.36 Ų, Methyl (4-{[(isobutylamino)carbothioyl]amino}phenyl)acetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl (4-{[(isobutylamino)carbothioyl]amino}phenyl)acetate has 2 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 Methyl (4-{[(isobutylamino)carbothioyl]amino}phenyl)acetate?
The CAS number of Methyl (4-{[(isobutylamino)carbothioyl]amino}phenyl)acetate is 516456-87-4.
What is the molecular formula of Methyl (4-{[(isobutylamino)carbothioyl]amino}phenyl)acetate?
The molecular formula of Methyl (4-{[(isobutylamino)carbothioyl]amino}phenyl)acetate is C14H20N2O2S.
What is the molecular weight of Methyl (4-{[(isobutylamino)carbothioyl]amino}phenyl)acetate?
The molecular weight of Methyl (4-{[(isobutylamino)carbothioyl]amino}phenyl)acetate is 280.12 g/mol.
Where can I buy Methyl (4-{[(isobutylamino)carbothioyl]amino}phenyl)acetate?
You can request a quote for Methyl (4-{[(isobutylamino)carbothioyl]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-{[(isobutylamino)carbothioyl]amino}phenyl)acetate?
Yes, KEHONG BIO provides custom synthesis services for Methyl (4-{[(isobutylamino)carbothioyl]amino}phenyl)acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.