1-(1,3-Benzodioxol-5-ylmethylideneamino)-3-phenylthiourea
TL;DR: 1-(1,3-Benzodioxol-5-ylmethylideneamino)-3-phenylthiourea (CAS 83796-44-5) is a chemical compound with molecular formula C15H13N3O2S and molecular weight 299.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(1,3-benzodioxol-5-ylmethylideneamino)-3-phenylthiourea
Also Known As: 1,3-benzodioxole-5-carbaldehyde N-phenylthiosemicarbazone, 1-(1,3-benzodioxol-5-ylmethylideneamino)-3-phenylthiourea, 3-(benzo[1,3]dioxol-5-ylmethylideneamino)-1-phenyl-thiourea
| Molecular Formula | C15H13N3O2S |
|---|---|
| Molecular Weight | 299.07 g/mol |
| LogP | 2.7358 |
| Topological Polar Surface Area | 54.88 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 299.07285 |
| Heavy Atoms | 21 |
| Complexity | 673.8739 |
Chemical Identifiers
| CAS Number | 83796-44-5 |
|---|---|
| SMILES | C1OC2=C(O1)C=C(C=C2)C=NNC(=S)NC3=CC=CC=C3 |
Product Overview
1-(1,3-Benzodioxol-5-ylmethylideneamino)-3-phenylthiourea (CAS 83796-44-5), with molecular formula C15H13N3O2S and molecular weight 299.07 g/mol. IUPAC: 1-(1,3-benzodioxol-5-ylmethylideneamino)-3-phenylthiourea.
Chemical Property Profile of 1-(1,3-Benzodioxol-5-ylmethylideneamino)-3-phenylthiourea
Property Insights of 1-(1,3-Benzodioxol-5-ylmethylideneamino)-3-phenylthiourea
The XLogP value of 2.7358 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-(1,3-Benzodioxol-5-ylmethylideneamino)-3-phenylthiourea. With a topological polar surface area (TPSA) of 54.88 Ų, 1-(1,3-Benzodioxol-5-ylmethylideneamino)-3-phenylthiourea exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-(1,3-Benzodioxol-5-ylmethylideneamino)-3-phenylthiourea 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-(1,3-Benzodioxol-5-ylmethylideneamino)-3-phenylthiourea?
The CAS number of 1-(1,3-Benzodioxol-5-ylmethylideneamino)-3-phenylthiourea is 83796-44-5.
What is the molecular formula of 1-(1,3-Benzodioxol-5-ylmethylideneamino)-3-phenylthiourea?
The molecular formula of 1-(1,3-Benzodioxol-5-ylmethylideneamino)-3-phenylthiourea is C15H13N3O2S.
What is the molecular weight of 1-(1,3-Benzodioxol-5-ylmethylideneamino)-3-phenylthiourea?
The molecular weight of 1-(1,3-Benzodioxol-5-ylmethylideneamino)-3-phenylthiourea is 299.07 g/mol.
Where can I buy 1-(1,3-Benzodioxol-5-ylmethylideneamino)-3-phenylthiourea?
You can request a quote for 1-(1,3-Benzodioxol-5-ylmethylideneamino)-3-phenylthiourea directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-(1,3-Benzodioxol-5-ylmethylideneamino)-3-phenylthiourea?
Yes, KEHONG BIO provides custom synthesis services for 1-(1,3-Benzodioxol-5-ylmethylideneamino)-3-phenylthiourea and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.