1,3-Ncs-xac
TL;DR: 1,3-Ncs-xac (CAS 120059-19-0) is a chemical compound with molecular formula C29H32N8O4S2 and molecular weight 620.1988 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-[2-[(3-isothiocyanatophenyl)carbamothioylamino]ethyl]acetamide
Also Known As: 1,3-Ncs-xac, 1,3-Phenylene diisothiocyanate xac, 8-(4-(((((2-((((3-Isothiocyanatophenyl)amino)(thiocarbonyl))amino)ethyl)amino)carbonyl)methyl)oxy)phenyl)-1,3-dipropylxanthine, 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-[2-[(3-isothiocyanatophenyl)carbamothioylamino]ethyl]acetamide, Acetamide,N-[2-[[[(3-isothiocyanatophenyl)amino]thioxomethyl]amino]ethyl]-2-[4-(2,3,6,9-tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)phenoxy]-
Technical Specifications
| Molecular Formula | C29H32N8O4S2 |
| Molecular Weight | 620.1988 g/mol |
| XLogP | 6.3 |
| Topological Polar Surface Area (TPSA) | 208.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 13 |
| Exact Mass | 620.1988 Da |
| Heavy Atoms | 43 |
| Complexity | 1040.0 |
| SMILES | CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=C(C=C3)OCC(=O)NCCNC(=S)NC4=CC(=CC=C4)N=C=S |
| InChIKey | OKFOOQXOTKWKJI-UHFFFAOYSA-N |
Chemical Property Profile of 1,3-Ncs-xac
Property Insights of 1,3-Ncs-xac
The XLogP value of 6.3 indicates that 1,3-Ncs-xac is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 208.0 Ų indicates high polarity, suggesting 1,3-Ncs-xac may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 1,3-Ncs-xac has 4 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of 1,3-Ncs-xac?
The CAS number of 1,3-Ncs-xac is 120059-19-0.
What is the molecular formula of 1,3-Ncs-xac?
The molecular formula of 1,3-Ncs-xac is C29H32N8O4S2.
What is the molecular weight of 1,3-Ncs-xac?
The molecular weight of 1,3-Ncs-xac is 620.1988 g/mol.
Where can I buy 1,3-Ncs-xac?
You can request a quote for 1,3-Ncs-xac directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 1,3-Ncs-xac?
Yes, CoreyChem provides custom synthesis services for 1,3-Ncs-xac and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.