Thiocyanic acid, 4-(hexahydro-1-oxo-3-thioxoimidazo(1,5-a)pyridin-2(3H)-yl)phenyl ester
TL;DR: Thiocyanic acid, 4-(hexahydro-1-oxo-3-thioxoimidazo(1,5-a)pyridin-2(3H)-yl)phenyl ester (CAS 76995-62-5) is a chemical compound with molecular formula C14H13N3OS2 and molecular weight 303.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[4-(1-oxo-3-sulfanylidene-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)phenyl] thiocyanate
Also Known As: Thiocyanic acid, 4-(hexahydro-1-oxo-3-thioxoimidazo(1,5-a)pyridin-2(3H)-yl)phenyl ester, 2-(4-Thiocyanatophenyl)-3-thioxohexahydroimidazo[1,5-a]pyridin-1(5H)-one, [4-(1-oxo-3-sulfanylidene-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)phenyl] thiocyanate, 4-(1-Oxo-3-sulfanylidenehexahydroimidazo[1,5-a]pyridin-2(3H)-yl)phenyl thiocyanate, 4-(1-oxo-3-thioxohexahydroimidazo[1,5-a]pyridin-2(3h)-yl)phenyl thiocyanate
| Molecular Formula | C14H13N3OS2 |
|---|---|
| Molecular Weight | 303.05 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 105.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 303.05002 |
| Heavy Atoms | 20 |
| Complexity | 464.0 |
Chemical Identifiers
| CAS Number | 76995-62-5 |
|---|---|
| SMILES | C1CCN2C(C1)C(=O)N(C2=S)C3=CC=C(C=C3)SC#N |
| InChIKey | HLSLUSALJUSTPO-UHFFFAOYSA-N |
Product Overview
Thiocyanic acid, 4-(hexahydro-1-oxo-3-thioxoimidazo(1,5-a)pyridin-2(3H)-yl)phenyl ester (CAS 76995-62-5), with molecular formula C14H13N3OS2 and molecular weight 303.05 g/mol. IUPAC: [4-(1-oxo-3-sulfanylidene-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)phenyl] thiocyanate.
Chemical Property Profile of Thiocyanic acid, 4-(hexahydro-1-oxo-3-thioxoimidazo(1,5-a)pyridin-2(3H)-yl)phenyl ester
Property Insights of Thiocyanic acid, 4-(hexahydro-1-oxo-3-thioxoimidazo(1,5-a)pyridin-2(3H)-yl)phenyl ester
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Thiocyanic acid, 4-(hexahydro-1-oxo-3-thioxoimidazo(1,5-a)pyridin-2(3H)-yl)phenyl ester. The TPSA of 105.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Thiocyanic acid, 4-(hexahydro-1-oxo-3-thioxoimidazo(1,5-a)pyridin-2(3H)-yl)phenyl ester. Following Lipinski's Rule of Five, Thiocyanic acid, 4-(hexahydro-1-oxo-3-thioxoimidazo(1,5-a)pyridin-2(3H)-yl)phenyl ester has 0 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 Thiocyanic acid, 4-(hexahydro-1-oxo-3-thioxoimidazo(1,5-a)pyridin-2(3H)-yl)phenyl ester?
The CAS number of Thiocyanic acid, 4-(hexahydro-1-oxo-3-thioxoimidazo(1,5-a)pyridin-2(3H)-yl)phenyl ester is 76995-62-5.
What is the molecular formula of Thiocyanic acid, 4-(hexahydro-1-oxo-3-thioxoimidazo(1,5-a)pyridin-2(3H)-yl)phenyl ester?
The molecular formula of Thiocyanic acid, 4-(hexahydro-1-oxo-3-thioxoimidazo(1,5-a)pyridin-2(3H)-yl)phenyl ester is C14H13N3OS2.
What is the molecular weight of Thiocyanic acid, 4-(hexahydro-1-oxo-3-thioxoimidazo(1,5-a)pyridin-2(3H)-yl)phenyl ester?
The molecular weight of Thiocyanic acid, 4-(hexahydro-1-oxo-3-thioxoimidazo(1,5-a)pyridin-2(3H)-yl)phenyl ester is 303.05 g/mol.
Where can I buy Thiocyanic acid, 4-(hexahydro-1-oxo-3-thioxoimidazo(1,5-a)pyridin-2(3H)-yl)phenyl ester?
You can request a quote for Thiocyanic acid, 4-(hexahydro-1-oxo-3-thioxoimidazo(1,5-a)pyridin-2(3H)-yl)phenyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Thiocyanic acid, 4-(hexahydro-1-oxo-3-thioxoimidazo(1,5-a)pyridin-2(3H)-yl)phenyl ester?
Yes, KEHONG BIO provides custom synthesis services for Thiocyanic acid, 4-(hexahydro-1-oxo-3-thioxoimidazo(1,5-a)pyridin-2(3H)-yl)phenyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.