(3aR,7aR)-octahydro-1H-1,3-benzodiazole-2-thione
TL;DR: (3aR,7aR)-octahydro-1H-1,3-benzodiazole-2-thione (CAS 64107-70-6) is a chemical compound with molecular formula C7H12N2S and molecular weight 156.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazole-2-thione
Also Known As: (R,R)-Octahydro-benzoimidazole-2-thione, (3aR,7aR)-octahydro-1H-1,3-benzodiazole-2-thione, 2H-Benzimidazole-2-thione, octahydro-, (3aR,7aR)-, (3aR,7aR)-octahydro-2H-benzimidazole-2-thione, -OCTAHYDRO-BENZOIMIDAZOLE-2-THIONE
| Molecular Formula | C7H12N2S |
|---|---|
| Molecular Weight | 156.07 g/mol |
| LogP | 1.1 |
| Topological Polar Surface Area | 56.2 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 0 |
| Exact Mass | 156.07211 |
| Heavy Atoms | 10 |
| Complexity | 142.0 |
Chemical Identifiers
| CAS Number | 64107-70-6 |
|---|---|
| SMILES | C1CC[C@@H]2[C@@H](C1)NC(=S)N2 |
| InChIKey | INYFNNKRGLROQV-PHDIDXHHSA-N |
Product Overview
(3aR,7aR)-octahydro-1H-1,3-benzodiazole-2-thione (CAS 64107-70-6), with molecular formula C7H12N2S and molecular weight 156.07 g/mol. IUPAC: (3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazole-2-thione.
Chemical Property Profile of (3aR,7aR)-octahydro-1H-1,3-benzodiazole-2-thione
Property Insights of (3aR,7aR)-octahydro-1H-1,3-benzodiazole-2-thione
The XLogP value of 1.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (3aR,7aR)-octahydro-1H-1,3-benzodiazole-2-thione. With a topological polar surface area (TPSA) of 56.2 Ų, (3aR,7aR)-octahydro-1H-1,3-benzodiazole-2-thione exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, (3aR,7aR)-octahydro-1H-1,3-benzodiazole-2-thione has 2 hydrogen bond donor(s) and 1 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 (3aR,7aR)-octahydro-1H-1,3-benzodiazole-2-thione?
The CAS number of (3aR,7aR)-octahydro-1H-1,3-benzodiazole-2-thione is 64107-70-6.
What is the molecular formula of (3aR,7aR)-octahydro-1H-1,3-benzodiazole-2-thione?
The molecular formula of (3aR,7aR)-octahydro-1H-1,3-benzodiazole-2-thione is C7H12N2S.
What is the molecular weight of (3aR,7aR)-octahydro-1H-1,3-benzodiazole-2-thione?
The molecular weight of (3aR,7aR)-octahydro-1H-1,3-benzodiazole-2-thione is 156.07 g/mol.
Where can I buy (3aR,7aR)-octahydro-1H-1,3-benzodiazole-2-thione?
You can request a quote for (3aR,7aR)-octahydro-1H-1,3-benzodiazole-2-thione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (3aR,7aR)-octahydro-1H-1,3-benzodiazole-2-thione?
Yes, KEHONG BIO provides custom synthesis services for (3aR,7aR)-octahydro-1H-1,3-benzodiazole-2-thione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.