3-iodo-4-methyl-N-(3-oxopiperazine-1-carbothioyl)benzamide
TL;DR: 3-iodo-4-methyl-N-(3-oxopiperazine-1-carbothioyl)benzamide (CAS 817569-08-7) is a chemical compound with molecular formula C13H14IN3O2S and molecular weight 402.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-iodo-4-methyl-N-(3-oxopiperazine-1-carbothioyl)benzamide
Also Known As: 3-iodo-4-methyl-N-(3-oxopiperazine-1-carbothioyl)benzamide, AN-329/42724788, 3-iodo-4-methyl-N-[(3-oxo-1-piperazinyl)carbonothioyl]benzamide, 3-iodo-4-methyl-N-[(3-oxo-1-piperazinyl)carbothioyl]benzamide, 3-iodo-4-methyl-N-[(3-oxopiperazin-1-yl)carbonothioyl]benzamide
| Molecular Formula | C13H14IN3O2S |
|---|---|
| Molecular Weight | 402.99 g/mol |
| LogP | 1.04612 |
| Topological Polar Surface Area | 61.44 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 402.98514 |
| Heavy Atoms | 20 |
| Complexity | 576.73474 |
Chemical Identifiers
| CAS Number | 817569-08-7 |
|---|---|
| SMILES | CC1=C(C=C(C=C1)C(=O)NC(=S)N2CCNC(=O)C2)I |
Product Overview
3-iodo-4-methyl-N-(3-oxopiperazine-1-carbothioyl)benzamide (CAS 817569-08-7), with molecular formula C13H14IN3O2S and molecular weight 402.99 g/mol. IUPAC: 3-iodo-4-methyl-N-(3-oxopiperazine-1-carbothioyl)benzamide.
Chemical Property Profile of 3-iodo-4-methyl-N-(3-oxopiperazine-1-carbothioyl)benzamide
Property Insights of 3-iodo-4-methyl-N-(3-oxopiperazine-1-carbothioyl)benzamide
The XLogP value of 1.04612 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-iodo-4-methyl-N-(3-oxopiperazine-1-carbothioyl)benzamide. The TPSA of 61.44 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-iodo-4-methyl-N-(3-oxopiperazine-1-carbothioyl)benzamide. Following Lipinski's Rule of Five, 3-iodo-4-methyl-N-(3-oxopiperazine-1-carbothioyl)benzamide has 2 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 3-iodo-4-methyl-N-(3-oxopiperazine-1-carbothioyl)benzamide?
The CAS number of 3-iodo-4-methyl-N-(3-oxopiperazine-1-carbothioyl)benzamide is 817569-08-7.
What is the molecular formula of 3-iodo-4-methyl-N-(3-oxopiperazine-1-carbothioyl)benzamide?
The molecular formula of 3-iodo-4-methyl-N-(3-oxopiperazine-1-carbothioyl)benzamide is C13H14IN3O2S.
What is the molecular weight of 3-iodo-4-methyl-N-(3-oxopiperazine-1-carbothioyl)benzamide?
The molecular weight of 3-iodo-4-methyl-N-(3-oxopiperazine-1-carbothioyl)benzamide is 402.99 g/mol.
Where can I buy 3-iodo-4-methyl-N-(3-oxopiperazine-1-carbothioyl)benzamide?
You can request a quote for 3-iodo-4-methyl-N-(3-oxopiperazine-1-carbothioyl)benzamide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-iodo-4-methyl-N-(3-oxopiperazine-1-carbothioyl)benzamide?
Yes, KEHONG BIO provides custom synthesis services for 3-iodo-4-methyl-N-(3-oxopiperazine-1-carbothioyl)benzamide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.