3-Thioxo-1-(3,4,5-trimethoxy-PH)2,3,5,6,7,8-hexahydro-4-isoquinolinecarbonitrile
TL;DR: 3-Thioxo-1-(3,4,5-trimethoxy-PH)2,3,5,6,7,8-hexahydro-4-isoquinolinecarbonitrile (CAS 385786-70-9) is a chemical compound with molecular formula C19H20N2O3S and molecular weight 356.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-sulfanylidene-1-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
Also Known As: 3-sulfanyl-1-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile, 3-sulfanylidene-1-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile, 3-thioxo-1-(3,4,5-trimethoxyphenyl)-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile, 3-mercapto-1-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile, 3-Thioxo-1-(3,4,5-trimethoxy-PH)2,3,5,6,7,8-hexahydro-4-isoquinolinecarbonitrile
| Molecular Formula | C19H20N2O3S |
|---|---|
| Molecular Weight | 356.12 g/mol |
| LogP | 4.18747 |
| Topological Polar Surface Area | 67.27 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 356.11948 |
| Heavy Atoms | 25 |
| Complexity | 887.1011 |
Chemical Identifiers
| CAS Number | 385786-70-9 |
|---|---|
| SMILES | COC1=CC(=CC(=C1OC)OC)C2=C3CCCCC3=C(C(=S)N2)C#N |
Product Overview
3-Thioxo-1-(3,4,5-trimethoxy-PH)2,3,5,6,7,8-hexahydro-4-isoquinolinecarbonitrile (CAS 385786-70-9), with molecular formula C19H20N2O3S and molecular weight 356.12 g/mol. IUPAC: 3-sulfanylidene-1-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.
Chemical Property Profile of 3-Thioxo-1-(3,4,5-trimethoxy-PH)2,3,5,6,7,8-hexahydro-4-isoquinolinecarbonitrile
Property Insights of 3-Thioxo-1-(3,4,5-trimethoxy-PH)2,3,5,6,7,8-hexahydro-4-isoquinolinecarbonitrile
The XLogP value of 4.18747 indicates that 3-Thioxo-1-(3,4,5-trimethoxy-PH)2,3,5,6,7,8-hexahydro-4-isoquinolinecarbonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 67.27 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Thioxo-1-(3,4,5-trimethoxy-PH)2,3,5,6,7,8-hexahydro-4-isoquinolinecarbonitrile. Following Lipinski's Rule of Five, 3-Thioxo-1-(3,4,5-trimethoxy-PH)2,3,5,6,7,8-hexahydro-4-isoquinolinecarbonitrile has 1 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 3-Thioxo-1-(3,4,5-trimethoxy-PH)2,3,5,6,7,8-hexahydro-4-isoquinolinecarbonitrile?
The CAS number of 3-Thioxo-1-(3,4,5-trimethoxy-PH)2,3,5,6,7,8-hexahydro-4-isoquinolinecarbonitrile is 385786-70-9.
What is the molecular formula of 3-Thioxo-1-(3,4,5-trimethoxy-PH)2,3,5,6,7,8-hexahydro-4-isoquinolinecarbonitrile?
The molecular formula of 3-Thioxo-1-(3,4,5-trimethoxy-PH)2,3,5,6,7,8-hexahydro-4-isoquinolinecarbonitrile is C19H20N2O3S.
What is the molecular weight of 3-Thioxo-1-(3,4,5-trimethoxy-PH)2,3,5,6,7,8-hexahydro-4-isoquinolinecarbonitrile?
The molecular weight of 3-Thioxo-1-(3,4,5-trimethoxy-PH)2,3,5,6,7,8-hexahydro-4-isoquinolinecarbonitrile is 356.12 g/mol.
Where can I buy 3-Thioxo-1-(3,4,5-trimethoxy-PH)2,3,5,6,7,8-hexahydro-4-isoquinolinecarbonitrile?
You can request a quote for 3-Thioxo-1-(3,4,5-trimethoxy-PH)2,3,5,6,7,8-hexahydro-4-isoquinolinecarbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Thioxo-1-(3,4,5-trimethoxy-PH)2,3,5,6,7,8-hexahydro-4-isoquinolinecarbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-Thioxo-1-(3,4,5-trimethoxy-PH)2,3,5,6,7,8-hexahydro-4-isoquinolinecarbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.