3-((4-CHLORO-2-(((PHENYLAMINO)THIOXOMETHYL)AMINO)PHENYL)AMINO)-5,5-DIMETHYLCYCLOHEX-2-EN-1-ONE
TL;DR: 3-((4-CHLORO-2-(((PHENYLAMINO)THIOXOMETHYL)AMINO)PHENYL)AMINO)-5,5-DIMETHYLCYCLOHEX-2-EN-1-ONE (CAS 1022095-18-6) is a chemical compound with molecular formula C21H22ClN3OS and molecular weight 399.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-[5-chloro-2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]phenyl]-3-phenylthiourea
Also Known As: 3-((4-CHLORO-2-(((PHENYLAMINO)THIOXOMETHYL)AMINO)PHENYL)AMINO)-5,5-DIMETHYLCYCLOHEX-2-EN-1-ONE, 1-[5-chloro-2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]phenyl]-3-phenylthiourea, 3-{5-chloro-2-[(5,5-dimethyl-3-oxocyclohex-1-en-1-yl)amino]phenyl}-1-phenylthiourea, 1-(5-Chloro-2-((5,5-dimethyl-3-oxocyclohex-1-en-1-yl)amino)phenyl)-3-phenylthiourea, 1-[5-chloro-2-[(5,5-dimethyl-3-oxo-1-cyclohexenyl)amino]phenyl]-3-phenyl-thiourea
| Molecular Formula | C21H22ClN3OS |
|---|---|
| Molecular Weight | 399.12 g/mol |
| LogP | 5.8338 |
| Topological Polar Surface Area | 53.16 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 399.11722 |
| Heavy Atoms | 27 |
| Complexity | 893.5547 |
Chemical Identifiers
| CAS Number | 1022095-18-6 |
|---|---|
| SMILES | CC1(CC(=CC(=O)C1)NC2=C(C=C(C=C2)Cl)NC(=S)NC3=CC=CC=C3)C |
Product Overview
3-((4-CHLORO-2-(((PHENYLAMINO)THIOXOMETHYL)AMINO)PHENYL)AMINO)-5,5-DIMETHYLCYCLOHEX-2-EN-1-ONE (CAS 1022095-18-6), with molecular formula C21H22ClN3OS and molecular weight 399.12 g/mol. IUPAC: 1-[5-chloro-2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]phenyl]-3-phenylthiourea.
Chemical Property Profile of 3-((4-CHLORO-2-(((PHENYLAMINO)THIOXOMETHYL)AMINO)PHENYL)AMINO)-5,5-DIMETHYLCYCLOHEX-2-EN-1-ONE
Property Insights of 3-((4-CHLORO-2-(((PHENYLAMINO)THIOXOMETHYL)AMINO)PHENYL)AMINO)-5,5-DIMETHYLCYCLOHEX-2-EN-1-ONE
The XLogP value of 5.8338 indicates that 3-((4-CHLORO-2-(((PHENYLAMINO)THIOXOMETHYL)AMINO)PHENYL)AMINO)-5,5-DIMETHYLCYCLOHEX-2-EN-1-ONE is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 53.16 Ų, 3-((4-CHLORO-2-(((PHENYLAMINO)THIOXOMETHYL)AMINO)PHENYL)AMINO)-5,5-DIMETHYLCYCLOHEX-2-EN-1-ONE exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-((4-CHLORO-2-(((PHENYLAMINO)THIOXOMETHYL)AMINO)PHENYL)AMINO)-5,5-DIMETHYLCYCLOHEX-2-EN-1-ONE has 3 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3-((4-CHLORO-2-(((PHENYLAMINO)THIOXOMETHYL)AMINO)PHENYL)AMINO)-5,5-DIMETHYLCYCLOHEX-2-EN-1-ONE?
The CAS number of 3-((4-CHLORO-2-(((PHENYLAMINO)THIOXOMETHYL)AMINO)PHENYL)AMINO)-5,5-DIMETHYLCYCLOHEX-2-EN-1-ONE is 1022095-18-6.
What is the molecular formula of 3-((4-CHLORO-2-(((PHENYLAMINO)THIOXOMETHYL)AMINO)PHENYL)AMINO)-5,5-DIMETHYLCYCLOHEX-2-EN-1-ONE?
The molecular formula of 3-((4-CHLORO-2-(((PHENYLAMINO)THIOXOMETHYL)AMINO)PHENYL)AMINO)-5,5-DIMETHYLCYCLOHEX-2-EN-1-ONE is C21H22ClN3OS.
What is the molecular weight of 3-((4-CHLORO-2-(((PHENYLAMINO)THIOXOMETHYL)AMINO)PHENYL)AMINO)-5,5-DIMETHYLCYCLOHEX-2-EN-1-ONE?
The molecular weight of 3-((4-CHLORO-2-(((PHENYLAMINO)THIOXOMETHYL)AMINO)PHENYL)AMINO)-5,5-DIMETHYLCYCLOHEX-2-EN-1-ONE is 399.12 g/mol.
Where can I buy 3-((4-CHLORO-2-(((PHENYLAMINO)THIOXOMETHYL)AMINO)PHENYL)AMINO)-5,5-DIMETHYLCYCLOHEX-2-EN-1-ONE?
You can request a quote for 3-((4-CHLORO-2-(((PHENYLAMINO)THIOXOMETHYL)AMINO)PHENYL)AMINO)-5,5-DIMETHYLCYCLOHEX-2-EN-1-ONE directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-((4-CHLORO-2-(((PHENYLAMINO)THIOXOMETHYL)AMINO)PHENYL)AMINO)-5,5-DIMETHYLCYCLOHEX-2-EN-1-ONE?
Yes, KEHONG BIO provides custom synthesis services for 3-((4-CHLORO-2-(((PHENYLAMINO)THIOXOMETHYL)AMINO)PHENYL)AMINO)-5,5-DIMETHYLCYCLOHEX-2-EN-1-ONE and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.