1-Phenyl-3-thioxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile
TL;DR: 1-Phenyl-3-thioxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile (CAS 94833-28-0) is a chemical compound with molecular formula C16H14N2S and molecular weight 266.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-phenyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
Also Known As: BAS 00758729, 1-phenyl-3-thioxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile, 1-phenyl-3-thioxodecahydroisoquinoline-4-carbonitrile, BRD-K92534524-001-01-7, 1-phenyl-3-sulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
| Molecular Formula | C16H14N2S |
|---|---|
| Molecular Weight | 266.09 g/mol |
| LogP | 4.16167 |
| Topological Polar Surface Area | 39.58 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 266.08777 |
| Heavy Atoms | 19 |
| Complexity | 708.0093 |
Chemical Identifiers
| CAS Number | 94833-28-0 |
|---|---|
| SMILES | C1CCC2=C(NC(=S)C(=C2C1)C#N)C3=CC=CC=C3 |
Product Overview
1-Phenyl-3-thioxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile (CAS 94833-28-0), with molecular formula C16H14N2S and molecular weight 266.09 g/mol. IUPAC: 1-phenyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.
Chemical Property Profile of 1-Phenyl-3-thioxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile
Property Insights of 1-Phenyl-3-thioxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile
The XLogP value of 4.16167 indicates that 1-Phenyl-3-thioxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 39.58 Ų, 1-Phenyl-3-thioxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-Phenyl-3-thioxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile has 1 hydrogen bond donor(s) and 2 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 1-Phenyl-3-thioxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile?
The CAS number of 1-Phenyl-3-thioxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile is 94833-28-0.
What is the molecular formula of 1-Phenyl-3-thioxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile?
The molecular formula of 1-Phenyl-3-thioxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile is C16H14N2S.
What is the molecular weight of 1-Phenyl-3-thioxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile?
The molecular weight of 1-Phenyl-3-thioxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile is 266.09 g/mol.
Where can I buy 1-Phenyl-3-thioxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile?
You can request a quote for 1-Phenyl-3-thioxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Phenyl-3-thioxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 1-Phenyl-3-thioxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.