![3-{1-[Butyl(2-cyanoethyl)carbamothioyl]-4-sulfanylidene-1,3-dithia-5-aza-2-nickelanonan-5-yl}propanenitrile structure](/static/products/4576/457604-88-5.webp)
3-{1-[Butyl(2-cyanoethyl)carbamothioyl]-4-sulfanylidene-1,3-dithia-5-aza-2-nickelanonan-5-yl}propanenitrile
TL;DR: 3-{1-[Butyl(2-cyanoethyl)carbamothioyl]-4-sulfanylidene-1,3-dithia-5-aza-2-nickelanonan-5-yl}propanenitrile (CAS 457604-88-5) is a chemical compound with molecular formula C16H26N4NiS4 and molecular weight 460.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
bis(N-butyl-N-(2-cyanoethyl)carbamodithioate);nickel(2+)
Also Known As: 3-{1-[Butyl(2-cyanoethyl)carbamothioyl]-4-sulfanylidene-1,3-dithia-5-aza-2-nickelanonan-5-yl}propanenitrile, IUPAC: (butyl-(2-cyanoethyl)amino)methanedithioate; Nickel(+2) Cation
| Molecular Formula | C16H26N4NiS4 |
|---|---|
| Molecular Weight | 460.04 g/mol |
| LogP | 3.66546 |
| Topological Polar Surface Area | 54.06 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 10 |
| Exact Mass | 460.03937 |
| Heavy Atoms | 25 |
| Complexity | 394.83112 |
Chemical Identifiers
| CAS Number | 457604-88-5 |
|---|---|
| SMILES | CCCCN(CCC#N)C(=S)[S-].CCCCN(CCC#N)C(=S)[S-].[Ni+2] |
Product Overview
3-{1-[Butyl(2-cyanoethyl)carbamothioyl]-4-sulfanylidene-1,3-dithia-5-aza-2-nickelanonan-5-yl}propanenitrile (CAS 457604-88-5), with molecular formula C16H26N4NiS4 and molecular weight 460.04 g/mol. IUPAC: bis(N-butyl-N-(2-cyanoethyl)carbamodithioate);nickel(2+).
Chemical Property Profile of 3-{1-[Butyl(2-cyanoethyl)carbamothioyl]-4-sulfanylidene-1,3-dithia-5-aza-2-nickelanonan-5-yl}propanenitrile
Property Insights of 3-{1-[Butyl(2-cyanoethyl)carbamothioyl]-4-sulfanylidene-1,3-dithia-5-aza-2-nickelanonan-5-yl}propanenitrile
The XLogP value of 3.66546 indicates that 3-{1-[Butyl(2-cyanoethyl)carbamothioyl]-4-sulfanylidene-1,3-dithia-5-aza-2-nickelanonan-5-yl}propanenitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 54.06 Ų, 3-{1-[Butyl(2-cyanoethyl)carbamothioyl]-4-sulfanylidene-1,3-dithia-5-aza-2-nickelanonan-5-yl}propanenitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-{1-[Butyl(2-cyanoethyl)carbamothioyl]-4-sulfanylidene-1,3-dithia-5-aza-2-nickelanonan-5-yl}propanenitrile has 0 hydrogen bond donor(s) and 6 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-{1-[Butyl(2-cyanoethyl)carbamothioyl]-4-sulfanylidene-1,3-dithia-5-aza-2-nickelanonan-5-yl}propanenitrile?
The CAS number of 3-{1-[Butyl(2-cyanoethyl)carbamothioyl]-4-sulfanylidene-1,3-dithia-5-aza-2-nickelanonan-5-yl}propanenitrile is 457604-88-5.
What is the molecular formula of 3-{1-[Butyl(2-cyanoethyl)carbamothioyl]-4-sulfanylidene-1,3-dithia-5-aza-2-nickelanonan-5-yl}propanenitrile?
The molecular formula of 3-{1-[Butyl(2-cyanoethyl)carbamothioyl]-4-sulfanylidene-1,3-dithia-5-aza-2-nickelanonan-5-yl}propanenitrile is C16H26N4NiS4.
What is the molecular weight of 3-{1-[Butyl(2-cyanoethyl)carbamothioyl]-4-sulfanylidene-1,3-dithia-5-aza-2-nickelanonan-5-yl}propanenitrile?
The molecular weight of 3-{1-[Butyl(2-cyanoethyl)carbamothioyl]-4-sulfanylidene-1,3-dithia-5-aza-2-nickelanonan-5-yl}propanenitrile is 460.04 g/mol.
Where can I buy 3-{1-[Butyl(2-cyanoethyl)carbamothioyl]-4-sulfanylidene-1,3-dithia-5-aza-2-nickelanonan-5-yl}propanenitrile?
You can request a quote for 3-{1-[Butyl(2-cyanoethyl)carbamothioyl]-4-sulfanylidene-1,3-dithia-5-aza-2-nickelanonan-5-yl}propanenitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-{1-[Butyl(2-cyanoethyl)carbamothioyl]-4-sulfanylidene-1,3-dithia-5-aza-2-nickelanonan-5-yl}propanenitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-{1-[Butyl(2-cyanoethyl)carbamothioyl]-4-sulfanylidene-1,3-dithia-5-aza-2-nickelanonan-5-yl}propanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.