4-chloro-3-nitrobenzeneisothiocyanate
TL;DR: 4-chloro-3-nitrobenzeneisothiocyanate (CAS 127142-67-0) is a chemical compound with molecular formula C10H14N6S2 and molecular weight 282.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-methyl-3-[[(E)-1-pyridin-2-ylethylideneamino]carbamothioylamino]thiourea
Also Known As: 4-chloro-3-nitrobenzeneisothiocyanate, Carbonothioic dihydrazide, N''-((methylamino)thioxomethyl)-N'''-((1E)-1-(2-pyridinyl)ethylidene)-, 1-methyl-3-[[(E)-1-(2-pyridyl)ethylideneamino]carbamothioylamino]thiourea, 1-methyl-3-[[(E)-1-pyridin-2-ylethylideneamino]carbamothioylamino]thiourea, 1-[1-(2-Pyridinyl)ethylidene]-5-[methylamino(thiocarbonyl)]thiocarbonohydrazide
| Molecular Formula | C10H14N6S2 |
|---|---|
| Molecular Weight | 282.07 g/mol |
| LogP | 0.2786 |
| Topological Polar Surface Area | 73.37 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 282.07214 |
| Heavy Atoms | 18 |
| Complexity | 444.94095 |
Chemical Identifiers
| CAS Number | 127142-67-0 |
|---|---|
| SMILES | C/C(=N\NC(=S)NNC(=S)NC)/C1=CC=CC=N1 |
Product Overview
4-chloro-3-nitrobenzeneisothiocyanate (CAS 127142-67-0), with molecular formula C10H14N6S2 and molecular weight 282.07 g/mol. IUPAC: 1-methyl-3-[[(E)-1-pyridin-2-ylethylideneamino]carbamothioylamino]thiourea.
Chemical Property Profile of 4-chloro-3-nitrobenzeneisothiocyanate
Property Insights of 4-chloro-3-nitrobenzeneisothiocyanate
The XLogP value of 0.2786 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-chloro-3-nitrobenzeneisothiocyanate. The TPSA of 73.37 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-chloro-3-nitrobenzeneisothiocyanate. Following Lipinski's Rule of Five, 4-chloro-3-nitrobenzeneisothiocyanate has 4 hydrogen bond donor(s) and 4 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 4-chloro-3-nitrobenzeneisothiocyanate?
The CAS number of 4-chloro-3-nitrobenzeneisothiocyanate is 127142-67-0.
What is the molecular formula of 4-chloro-3-nitrobenzeneisothiocyanate?
The molecular formula of 4-chloro-3-nitrobenzeneisothiocyanate is C10H14N6S2.
What is the molecular weight of 4-chloro-3-nitrobenzeneisothiocyanate?
The molecular weight of 4-chloro-3-nitrobenzeneisothiocyanate is 282.07 g/mol.
Where can I buy 4-chloro-3-nitrobenzeneisothiocyanate?
You can request a quote for 4-chloro-3-nitrobenzeneisothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-chloro-3-nitrobenzeneisothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 4-chloro-3-nitrobenzeneisothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.