Benzcarbothioanilide deriv.
TL;DR: Benzcarbothioanilide deriv. (CAS 135813-03-5) is a chemical compound with molecular formula C21H22ClNO3S and molecular weight 403.1009 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
cyclohexyl 2-chloro-5-[(2-methoxybenzenecarbothioyl)amino]benzoate
Also Known As: Benzcarbothioanilide deriv., Benzoic acid, 2-chloro-5-(((2-methoxyphenyl)thioxomethyl)amino)-, cyclohexyl ester, cyclohexyl 2-chloro-5-[(2-methoxybenzenecarbothioyl)amino]benzoate, Cyclohexyl 2-chloro-5-[(2-methoxybenzene-1-carbothioyl)amino]benzoate, Benzoic acid, 2-chloro-5-[[(2-methoxyphenyl)thioxomethyl]amino]-, cyclohexyl ester
Technical Specifications
| Molecular Formula | C21H22ClNO3S |
| Molecular Weight | 403.1009 g/mol |
| XLogP | 5.6 |
| Topological Polar Surface Area (TPSA) | 79.7 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Exact Mass | 403.1009 Da |
| Heavy Atoms | 27 |
| Complexity | 512.0 |
| SMILES | COC1=CC=CC=C1C(=S)NC2=CC(=C(C=C2)Cl)C(=O)OC3CCCCC3 |
| InChIKey | ZSEMGBQUZNDLDF-UHFFFAOYSA-N |
Chemical Property Profile of Benzcarbothioanilide deriv.
Property Insights of Benzcarbothioanilide deriv.
The XLogP value of 5.6 indicates that Benzcarbothioanilide deriv. is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 79.7 Ų falls within the moderate polarity range, balancing permeability and solubility for Benzcarbothioanilide deriv.. Following Lipinski's Rule of Five, Benzcarbothioanilide deriv. has 1 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of Benzcarbothioanilide deriv.?
The CAS number of Benzcarbothioanilide deriv. is 135813-03-5.
What is the molecular formula of Benzcarbothioanilide deriv.?
The molecular formula of Benzcarbothioanilide deriv. is C21H22ClNO3S.
What is the molecular weight of Benzcarbothioanilide deriv.?
The molecular weight of Benzcarbothioanilide deriv. is 403.1009 g/mol.
Where can I buy Benzcarbothioanilide deriv.?
You can request a quote for Benzcarbothioanilide deriv. directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Benzcarbothioanilide deriv.?
Yes, CoreyChem provides custom synthesis services for Benzcarbothioanilide deriv. and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.