2-Anilino-2-oxoethyl thiocyanate
TL;DR: 2-Anilino-2-oxoethyl thiocyanate (CAS 1095-78-9) is a chemical compound with molecular formula C9H8N2OS and molecular weight 192.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2-anilino-2-oxoethyl) thiocyanate
Also Known As: 2-anilino-2-oxoethyl thiocyanate, N-phenyl-2-thiocyanatoacetamide, (2-anilino-2-oxoethyl) thiocyanate, Thiocyanic acid, 2-oxo-2-(phenylamino)ethyl ester, Thiocyanic acid,2-oxo-2-(phenylamino)ethyl ester
| Molecular Formula | C9H8N2OS |
|---|---|
| Molecular Weight | 192.04 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 78.2 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 192.03574 |
| Heavy Atoms | 13 |
| Complexity | 215.0 |
Chemical Identifiers
| CAS Number | 1095-78-9 |
|---|---|
| SMILES | C1=CC=C(C=C1)NC(=O)CSC#N |
| InChIKey | MQAQDCGJZXXNIA-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Anilino-2-oxoethyl thiocyanate (CAS 1095-78-9), with molecular formula C9H8N2OS and molecular weight 192.04 g/mol. IUPAC: (2-anilino-2-oxoethyl) thiocyanate.
Chemical Property Profile of 2-Anilino-2-oxoethyl thiocyanate
Property Insights of 2-Anilino-2-oxoethyl thiocyanate
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Anilino-2-oxoethyl thiocyanate. The TPSA of 78.2 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-Anilino-2-oxoethyl thiocyanate. Following Lipinski's Rule of Five, 2-Anilino-2-oxoethyl thiocyanate has 1 hydrogen bond donor(s) and 3 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 2-Anilino-2-oxoethyl thiocyanate?
The CAS number of 2-Anilino-2-oxoethyl thiocyanate is 1095-78-9.
What is the molecular formula of 2-Anilino-2-oxoethyl thiocyanate?
The molecular formula of 2-Anilino-2-oxoethyl thiocyanate is C9H8N2OS.
What is the molecular weight of 2-Anilino-2-oxoethyl thiocyanate?
The molecular weight of 2-Anilino-2-oxoethyl thiocyanate is 192.04 g/mol.
Where can I buy 2-Anilino-2-oxoethyl thiocyanate?
You can request a quote for 2-Anilino-2-oxoethyl thiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Anilino-2-oxoethyl thiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 2-Anilino-2-oxoethyl thiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.