2-Phenylethyl carbamimidothioate;2,4,6-trinitrophenol
TL;DR: 2-Phenylethyl carbamimidothioate;2,4,6-trinitrophenol (CAS 31538-05-3) is a chemical compound with molecular formula C15H15N5O7S and molecular weight 409.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-phenylethyl carbamimidothioate;2,4,6-trinitrophenol
Also Known As: S-phenethyl-isothiourea,picrate, phenethyl carbamimidothioate; 2,4,6-trinitrophenol, 2-phenylethyl carbamimidothioate,2,4,6-trinitrophenol, 2-phenylethyl carbamimidothioate;2,4,6-trinitrophenol, 2-Phenylethyl carbamimidothioate--2,4,6-trinitrophenol (1/1)
| Molecular Formula | C15H15N5O7S |
|---|---|
| Molecular Weight | 409.07 g/mol |
| LogP | 2.97257 |
| Topological Polar Surface Area | 199.52 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 6 |
| Exact Mass | 409.0692 |
| Heavy Atoms | 28 |
| Complexity | 856.5986 |
Chemical Identifiers
| CAS Number | 31538-05-3 |
|---|---|
| SMILES | C1=CC=C(C=C1)CCSC(=N)N.C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-] |
Product Overview
2-Phenylethyl carbamimidothioate;2,4,6-trinitrophenol (CAS 31538-05-3), with molecular formula C15H15N5O7S and molecular weight 409.07 g/mol. IUPAC: 2-phenylethyl carbamimidothioate;2,4,6-trinitrophenol.
Chemical Property Profile of 2-Phenylethyl carbamimidothioate;2,4,6-trinitrophenol
Property Insights of 2-Phenylethyl carbamimidothioate;2,4,6-trinitrophenol
The XLogP value of 2.97257 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Phenylethyl carbamimidothioate;2,4,6-trinitrophenol. The TPSA of 199.52 Ų indicates high polarity, suggesting 2-Phenylethyl carbamimidothioate;2,4,6-trinitrophenol may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 2-Phenylethyl carbamimidothioate;2,4,6-trinitrophenol has 3 hydrogen bond donor(s) and 9 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 2-Phenylethyl carbamimidothioate;2,4,6-trinitrophenol?
The CAS number of 2-Phenylethyl carbamimidothioate;2,4,6-trinitrophenol is 31538-05-3.
What is the molecular formula of 2-Phenylethyl carbamimidothioate;2,4,6-trinitrophenol?
The molecular formula of 2-Phenylethyl carbamimidothioate;2,4,6-trinitrophenol is C15H15N5O7S.
What is the molecular weight of 2-Phenylethyl carbamimidothioate;2,4,6-trinitrophenol?
The molecular weight of 2-Phenylethyl carbamimidothioate;2,4,6-trinitrophenol is 409.07 g/mol.
Where can I buy 2-Phenylethyl carbamimidothioate;2,4,6-trinitrophenol?
You can request a quote for 2-Phenylethyl carbamimidothioate;2,4,6-trinitrophenol directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Phenylethyl carbamimidothioate;2,4,6-trinitrophenol?
Yes, KEHONG BIO provides custom synthesis services for 2-Phenylethyl carbamimidothioate;2,4,6-trinitrophenol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.