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Methyl 2-{[(3,5-dimethylphenyl)carbamothioyl]amino}benzoate
TL;DR: Methyl 2-{[(3,5-dimethylphenyl)carbamothioyl]amino}benzoate (CAS 590355-99-0) is a chemical compound with molecular formula C17H18N2O2S and molecular weight 314.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-[(3,5-dimethylphenyl)carbamothioylamino]benzoate
Also Known As: methyl 2-(3-(3,5-dimethylphenyl)thioureido)benzoate, methyl 2-[(3,5-dimethylphenyl)carbamothioylamino]benzoate, Methyl 2-[(3,5-dimethylphenyl)thiocarbamoylamino]benzoate, methyl 2-{[(3,5-dimethylphenyl)carbamothioyl]amino}benzoate, methyl 2-({[(3,5-dimethylphenyl)amino]thioxomethyl}amino)benzoate
| Molecular Formula | C17H18N2O2S |
|---|---|
| Molecular Weight | 314.11 g/mol |
| LogP | 3.89894 |
| Topological Polar Surface Area | 50.36 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 314.1089 |
| Heavy Atoms | 22 |
| Complexity | 693.3052 |
Chemical Identifiers
| CAS Number | 590355-99-0 |
|---|---|
| SMILES | CC1=CC(=CC(=C1)NC(=S)NC2=CC=CC=C2C(=O)OC)C |
Product Overview
Methyl 2-{[(3,5-dimethylphenyl)carbamothioyl]amino}benzoate (CAS 590355-99-0), with molecular formula C17H18N2O2S and molecular weight 314.11 g/mol. IUPAC: methyl 2-[(3,5-dimethylphenyl)carbamothioylamino]benzoate.
Chemical Property Profile of Methyl 2-{[(3,5-dimethylphenyl)carbamothioyl]amino}benzoate
Property Insights of Methyl 2-{[(3,5-dimethylphenyl)carbamothioyl]amino}benzoate
The XLogP value of 3.89894 indicates that Methyl 2-{[(3,5-dimethylphenyl)carbamothioyl]amino}benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 50.36 Ų, Methyl 2-{[(3,5-dimethylphenyl)carbamothioyl]amino}benzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 2-{[(3,5-dimethylphenyl)carbamothioyl]amino}benzoate 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 2-{[(3,5-dimethylphenyl)carbamothioyl]amino}benzoate?
The CAS number of Methyl 2-{[(3,5-dimethylphenyl)carbamothioyl]amino}benzoate is 590355-99-0.
What is the molecular formula of Methyl 2-{[(3,5-dimethylphenyl)carbamothioyl]amino}benzoate?
The molecular formula of Methyl 2-{[(3,5-dimethylphenyl)carbamothioyl]amino}benzoate is C17H18N2O2S.
What is the molecular weight of Methyl 2-{[(3,5-dimethylphenyl)carbamothioyl]amino}benzoate?
The molecular weight of Methyl 2-{[(3,5-dimethylphenyl)carbamothioyl]amino}benzoate is 314.11 g/mol.
Where can I buy Methyl 2-{[(3,5-dimethylphenyl)carbamothioyl]amino}benzoate?
You can request a quote for Methyl 2-{[(3,5-dimethylphenyl)carbamothioyl]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 2-{[(3,5-dimethylphenyl)carbamothioyl]amino}benzoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 2-{[(3,5-dimethylphenyl)carbamothioyl]amino}benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.