Isothiobarbamin
TL;DR: Isothiobarbamin (CAS 96957-66-3) is a chemical compound with molecular formula C13H24ClN3O2S and molecular weight 321.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[2-(diethylamino)ethylsulfanyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one;hydrochloride
Also Known As: Isothiobarbamin, Isothiobarbamine, isothiorbamin, 2-[2-(diethylamino)ethylsulfanyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one;hydrochloride, 2-{[2-(diethylamino)ethyl]sulfanyl}-6-hydroxy-5-(propan-2-yl)pyrimidin-4(3h)-one hydrochloride(1:1)
| Molecular Formula | C13H24ClN3O2S |
|---|---|
| Molecular Weight | 321.13 g/mol |
| LogP | 2.4546 |
| Topological Polar Surface Area | 90.2 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 7 |
| Exact Mass | 321.12778 |
| Heavy Atoms | 20 |
| Complexity | 387.0 |
Chemical Identifiers
| CAS Number | 96957-66-3 |
|---|---|
| SMILES | CCN(CC)CCSC1=NC(=C(C(=O)N1)C(C)C)O.Cl |
| InChIKey | OGWDLNIDTJNGDY-UHFFFAOYSA-N |
Product Overview
Isothiobarbamin (CAS 96957-66-3), with molecular formula C13H24ClN3O2S and molecular weight 321.13 g/mol. IUPAC: 2-[2-(diethylamino)ethylsulfanyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one;hydrochloride.
Chemical Property Profile of Isothiobarbamin
Property Insights of Isothiobarbamin
The XLogP value of 2.4546 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Isothiobarbamin. The TPSA of 90.2 Ų falls within the moderate polarity range, balancing permeability and solubility for Isothiobarbamin. Following Lipinski's Rule of Five, Isothiobarbamin has 3 hydrogen bond donor(s) and 5 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 Isothiobarbamin?
The CAS number of Isothiobarbamin is 96957-66-3.
What is the molecular formula of Isothiobarbamin?
The molecular formula of Isothiobarbamin is C13H24ClN3O2S.
What is the molecular weight of Isothiobarbamin?
The molecular weight of Isothiobarbamin is 321.13 g/mol.
Where can I buy Isothiobarbamin?
You can request a quote for Isothiobarbamin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isothiobarbamin?
Yes, KEHONG BIO provides custom synthesis services for Isothiobarbamin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.