![methyl 4-[(3,4-dihydroisoquinolin-2(1H)-ylcarbonothioyl)amino]benzoate structure](/static/products/4614/461457-10-3.webp)
methyl 4-[(3,4-dihydroisoquinolin-2(1H)-ylcarbonothioyl)amino]benzoate
TL;DR: methyl 4-[(3,4-dihydroisoquinolin-2(1H)-ylcarbonothioyl)amino]benzoate (CAS 461457-10-3) is a chemical compound with molecular formula C18H18N2O2S and molecular weight 326.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)benzoate
Also Known As: BAS 04887156, AB00029232-01, methyl 4-(1,2,3,4-tetrahydroisoquinoline-2-carbothioamido)benzoate, methyl 4-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)benzoate, methyl 4-[(2-1,2,3,4-tetrahydroisoquinolylthioxomethyl)amino]benzoate
| Molecular Formula | C18H18N2O2S |
|---|---|
| Molecular Weight | 326.11 g/mol |
| LogP | 3.2283 |
| Topological Polar Surface Area | 41.57 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 326.1089 |
| Heavy Atoms | 23 |
| Complexity | 728.0564 |
Chemical Identifiers
| CAS Number | 461457-10-3 |
|---|---|
| SMILES | COC(=O)C1=CC=C(C=C1)NC(=S)N2CCC3=CC=CC=C3C2 |
Product Overview
methyl 4-[(3,4-dihydroisoquinolin-2(1H)-ylcarbonothioyl)amino]benzoate (CAS 461457-10-3), with molecular formula C18H18N2O2S and molecular weight 326.11 g/mol. IUPAC: methyl 4-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)benzoate.
Chemical Property Profile of methyl 4-[(3,4-dihydroisoquinolin-2(1H)-ylcarbonothioyl)amino]benzoate
Property Insights of methyl 4-[(3,4-dihydroisoquinolin-2(1H)-ylcarbonothioyl)amino]benzoate
The XLogP value of 3.2283 indicates that methyl 4-[(3,4-dihydroisoquinolin-2(1H)-ylcarbonothioyl)amino]benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 41.57 Ų, methyl 4-[(3,4-dihydroisoquinolin-2(1H)-ylcarbonothioyl)amino]benzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, methyl 4-[(3,4-dihydroisoquinolin-2(1H)-ylcarbonothioyl)amino]benzoate has 1 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-[(3,4-dihydroisoquinolin-2(1H)-ylcarbonothioyl)amino]benzoate?
The CAS number of methyl 4-[(3,4-dihydroisoquinolin-2(1H)-ylcarbonothioyl)amino]benzoate is 461457-10-3.
What is the molecular formula of methyl 4-[(3,4-dihydroisoquinolin-2(1H)-ylcarbonothioyl)amino]benzoate?
The molecular formula of methyl 4-[(3,4-dihydroisoquinolin-2(1H)-ylcarbonothioyl)amino]benzoate is C18H18N2O2S.
What is the molecular weight of methyl 4-[(3,4-dihydroisoquinolin-2(1H)-ylcarbonothioyl)amino]benzoate?
The molecular weight of methyl 4-[(3,4-dihydroisoquinolin-2(1H)-ylcarbonothioyl)amino]benzoate is 326.11 g/mol.
Where can I buy methyl 4-[(3,4-dihydroisoquinolin-2(1H)-ylcarbonothioyl)amino]benzoate?
You can request a quote for methyl 4-[(3,4-dihydroisoquinolin-2(1H)-ylcarbonothioyl)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-[(3,4-dihydroisoquinolin-2(1H)-ylcarbonothioyl)amino]benzoate?
Yes, KEHONG BIO provides custom synthesis services for methyl 4-[(3,4-dihydroisoquinolin-2(1H)-ylcarbonothioyl)amino]benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.