S,S'-(1,3-Phenylene-Bis(1,2-Ethanediyl))Bis-Isothiourea
TL;DR: S,S'-(1,3-Phenylene-Bis(1,2-Ethanediyl))Bis-Isothiourea (CAS 61563-18-6) is a chemical compound with molecular formula C12H18N4S2 and molecular weight 282.0973 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
2-[3-(2-carbamimidoylsulfanylethyl)phenyl]ethyl carbamimidothioate
Also Known As: PIBTU, 1,3-PBIT dihydrobromide, 1,3-pbit, Lopac-P-8227, 1,3-PB-ITU
Application Areas
Top 5 of 3 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C12H18N4S2 |
| Molecular Weight | 282.0973 g/mol |
| XLogP | 2.3 |
| Topological Polar Surface Area (TPSA) | 150.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 8 |
| Exact Mass | 282.0973 Da |
| Heavy Atoms | 18 |
| Complexity | 257.0 |
| SMILES | C1=CC(=CC(=C1)CCSC(=N)N)CCSC(=N)N |
| InChIKey | YEUSLPIIQGZHQB-UHFFFAOYSA-N |
Chemical Property Profile of S,S'-(1,3-Phenylene-Bis(1,2-Ethanediyl))Bis-Isothiourea
Property Insights of S,S'-(1,3-Phenylene-Bis(1,2-Ethanediyl))Bis-Isothiourea
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for S,S'-(1,3-Phenylene-Bis(1,2-Ethanediyl))Bis-Isothiourea. The TPSA of 150.0 Ų indicates high polarity, suggesting S,S'-(1,3-Phenylene-Bis(1,2-Ethanediyl))Bis-Isothiourea may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, S,S'-(1,3-Phenylene-Bis(1,2-Ethanediyl))Bis-Isothiourea has 4 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of S,S'-(1,3-Phenylene-Bis(1,2-Ethanediyl))Bis-Isothiourea?
The CAS number of S,S'-(1,3-Phenylene-Bis(1,2-Ethanediyl))Bis-Isothiourea is 61563-18-6.
What is the molecular formula of S,S'-(1,3-Phenylene-Bis(1,2-Ethanediyl))Bis-Isothiourea?
The molecular formula of S,S'-(1,3-Phenylene-Bis(1,2-Ethanediyl))Bis-Isothiourea is C12H18N4S2.
What is the molecular weight of S,S'-(1,3-Phenylene-Bis(1,2-Ethanediyl))Bis-Isothiourea?
The molecular weight of S,S'-(1,3-Phenylene-Bis(1,2-Ethanediyl))Bis-Isothiourea is 282.0973 g/mol.
Where can I buy S,S'-(1,3-Phenylene-Bis(1,2-Ethanediyl))Bis-Isothiourea?
You can request a quote for S,S'-(1,3-Phenylene-Bis(1,2-Ethanediyl))Bis-Isothiourea directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for S,S'-(1,3-Phenylene-Bis(1,2-Ethanediyl))Bis-Isothiourea?
Yes, CoreyChem provides custom synthesis services for S,S'-(1,3-Phenylene-Bis(1,2-Ethanediyl))Bis-Isothiourea and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.