1,3-benzodioxole-5-carbaldehyde N-(4-methylphenyl)thiosemicarbazone
TL;DR: 1,3-benzodioxole-5-carbaldehyde N-(4-methylphenyl)thiosemicarbazone (CAS 97724-22-6) is a chemical compound with molecular formula C16H15N3O2S and molecular weight 313.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-methylphenyl)thiourea
Also Known As: 1,3-benzodioxole-5-carbaldehyde N-(4-methylphenyl)thiosemicarbazone, AN-329/40356992, 1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-methylphenyl)thiourea, (2E)-2-(1,3-benzodioxol-5-ylmethylidene)-N-(4-methylphenyl)hydrazinecarbothioamide
| Molecular Formula | C16H15N3O2S |
|---|---|
| Molecular Weight | 313.09 g/mol |
| LogP | 3.04422 |
| Topological Polar Surface Area | 54.88 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 313.0885 |
| Heavy Atoms | 22 |
| Complexity | 713.8309 |
Chemical Identifiers
| CAS Number | 97724-22-6 |
|---|---|
| SMILES | CC1=CC=C(C=C1)NC(=S)N/N=C/C2=CC3=C(C=C2)OCO3 |
Product Overview
1,3-benzodioxole-5-carbaldehyde N-(4-methylphenyl)thiosemicarbazone (CAS 97724-22-6), with molecular formula C16H15N3O2S and molecular weight 313.09 g/mol. IUPAC: 1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-methylphenyl)thiourea.
Chemical Property Profile of 1,3-benzodioxole-5-carbaldehyde N-(4-methylphenyl)thiosemicarbazone
Property Insights of 1,3-benzodioxole-5-carbaldehyde N-(4-methylphenyl)thiosemicarbazone
The XLogP value of 3.04422 indicates that 1,3-benzodioxole-5-carbaldehyde N-(4-methylphenyl)thiosemicarbazone is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 54.88 Ų, 1,3-benzodioxole-5-carbaldehyde N-(4-methylphenyl)thiosemicarbazone exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1,3-benzodioxole-5-carbaldehyde N-(4-methylphenyl)thiosemicarbazone has 2 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 1,3-benzodioxole-5-carbaldehyde N-(4-methylphenyl)thiosemicarbazone?
The CAS number of 1,3-benzodioxole-5-carbaldehyde N-(4-methylphenyl)thiosemicarbazone is 97724-22-6.
What is the molecular formula of 1,3-benzodioxole-5-carbaldehyde N-(4-methylphenyl)thiosemicarbazone?
The molecular formula of 1,3-benzodioxole-5-carbaldehyde N-(4-methylphenyl)thiosemicarbazone is C16H15N3O2S.
What is the molecular weight of 1,3-benzodioxole-5-carbaldehyde N-(4-methylphenyl)thiosemicarbazone?
The molecular weight of 1,3-benzodioxole-5-carbaldehyde N-(4-methylphenyl)thiosemicarbazone is 313.09 g/mol.
Where can I buy 1,3-benzodioxole-5-carbaldehyde N-(4-methylphenyl)thiosemicarbazone?
You can request a quote for 1,3-benzodioxole-5-carbaldehyde N-(4-methylphenyl)thiosemicarbazone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,3-benzodioxole-5-carbaldehyde N-(4-methylphenyl)thiosemicarbazone?
Yes, KEHONG BIO provides custom synthesis services for 1,3-benzodioxole-5-carbaldehyde N-(4-methylphenyl)thiosemicarbazone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.