A3963/0168894
TL;DR: A3963/0168894 (CAS 488714-97-2) is a chemical compound with molecular formula C31H28FN3S and molecular weight 493.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
6-(4-fluorophenyl)-N-(2-methylphenyl)-2-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
Also Known As: A3963/0168894, 1-(4-fluorophenyl)-N-(2-methylphenyl)-4-(4-methylphenyl)-5,6,7,8-tetrahydro-2a,4a-diazacyclopenta[cd]azulene-2-carbothioamide, 1-(4-fluorophenyl)-N-(o-tolyl)-4-(p-tolyl)-5,6,7,8-tetrahydro-2a,4a-diazacyclopenta[cd]azulene-2-carbothioamide, 1-(4-FLUOROPHENYL)-N~2~-(2-METHYLPHENYL)-4-(4-METHYLPHENYL)-5,6,7,8-TETRAHYDRO-2A,4A-DIAZACYCLOPENTA[CD]AZULENE-2-CARBOTHIOAMIDE
| Molecular Formula | C31H28FN3S |
|---|---|
| Molecular Weight | 493.20 g/mol |
| LogP | 7.95464 |
| Topological Polar Surface Area | 21.37 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 4 |
| Exact Mass | 493.1988 |
| Heavy Atoms | 36 |
| Complexity | 1590.1573 |
Chemical Identifiers
| CAS Number | 488714-97-2 |
|---|---|
| SMILES | CC1=CC=C(C=C1)C2=CN3C(=C(C4=C3N2CCCC4)C5=CC=C(C=C5)F)C(=S)NC6=CC=CC=C6C |
Product Overview
A3963/0168894 (CAS 488714-97-2), with molecular formula C31H28FN3S and molecular weight 493.20 g/mol. IUPAC: 6-(4-fluorophenyl)-N-(2-methylphenyl)-2-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide.
Chemical Property Profile of A3963/0168894
Property Insights of A3963/0168894
The XLogP value of 7.95464 indicates that A3963/0168894 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 21.37 Ų, A3963/0168894 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, A3963/0168894 has 1 hydrogen bond donor(s) and 1 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of A3963/0168894?
The CAS number of A3963/0168894 is 488714-97-2.
What is the molecular formula of A3963/0168894?
The molecular formula of A3963/0168894 is C31H28FN3S.
What is the molecular weight of A3963/0168894?
The molecular weight of A3963/0168894 is 493.20 g/mol.
Where can I buy A3963/0168894?
You can request a quote for A3963/0168894 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for A3963/0168894?
Yes, KEHONG BIO provides custom synthesis services for A3963/0168894 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.