3-(2-Isothioureidomethyl)-1-methylphenobarbital hydrobromide
TL;DR: 3-(2-Isothioureidomethyl)-1-methylphenobarbital hydrobromide (CAS 64038-18-2) is a chemical compound with molecular formula C15H19BrN4O3S and molecular weight 414.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(5-ethyl-3-methyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)methylthiourea;hydrobromide
Also Known As: 3-(2-Isothioureidomethyl)-1-methylphenobarbital hydrobromide, 5-Ethyl-3-(2-isothioureidomethyl)-1-methyl-5-phenylbarbituric acid hydrobromide, Barbituric acid, 5-ethyl-3-(2-isothioureidomethyl)-1-methyl-5-phenyl-, hydrobromide, (5-ethyl-3-methyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)methylthiourea hydrobromide, N-[(5-Ethyl-3-methyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)methyl]carbamimidothioic acid--hydrogen bromide (1/1)
| Molecular Formula | C15H19BrN4O3S |
|---|---|
| Molecular Weight | 414.04 g/mol |
| LogP | 1.1236 |
| Topological Polar Surface Area | 95.74 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 414.03613 |
| Heavy Atoms | 24 |
| Complexity | 669.9428 |
Chemical Identifiers
| CAS Number | 64038-18-2 |
|---|---|
| SMILES | CCC1(C(=O)N(C(=O)N(C1=O)CNC(=S)N)C)C2=CC=CC=C2.Br |
Product Overview
3-(2-Isothioureidomethyl)-1-methylphenobarbital hydrobromide (CAS 64038-18-2), with molecular formula C15H19BrN4O3S and molecular weight 414.04 g/mol. IUPAC: (5-ethyl-3-methyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)methylthiourea;hydrobromide.
Chemical Property Profile of 3-(2-Isothioureidomethyl)-1-methylphenobarbital hydrobromide
Property Insights of 3-(2-Isothioureidomethyl)-1-methylphenobarbital hydrobromide
The XLogP value of 1.1236 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(2-Isothioureidomethyl)-1-methylphenobarbital hydrobromide. The TPSA of 95.74 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-(2-Isothioureidomethyl)-1-methylphenobarbital hydrobromide. Following Lipinski's Rule of Five, 3-(2-Isothioureidomethyl)-1-methylphenobarbital hydrobromide has 2 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 3-(2-Isothioureidomethyl)-1-methylphenobarbital hydrobromide?
The CAS number of 3-(2-Isothioureidomethyl)-1-methylphenobarbital hydrobromide is 64038-18-2.
What is the molecular formula of 3-(2-Isothioureidomethyl)-1-methylphenobarbital hydrobromide?
The molecular formula of 3-(2-Isothioureidomethyl)-1-methylphenobarbital hydrobromide is C15H19BrN4O3S.
What is the molecular weight of 3-(2-Isothioureidomethyl)-1-methylphenobarbital hydrobromide?
The molecular weight of 3-(2-Isothioureidomethyl)-1-methylphenobarbital hydrobromide is 414.04 g/mol.
Where can I buy 3-(2-Isothioureidomethyl)-1-methylphenobarbital hydrobromide?
You can request a quote for 3-(2-Isothioureidomethyl)-1-methylphenobarbital hydrobromide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(2-Isothioureidomethyl)-1-methylphenobarbital hydrobromide?
Yes, KEHONG BIO provides custom synthesis services for 3-(2-Isothioureidomethyl)-1-methylphenobarbital hydrobromide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.