N-(2-cyanoethyl)-N'-(4-fluorophenyl)-N-methylthiourea
TL;DR: N-(2-cyanoethyl)-N'-(4-fluorophenyl)-N-methylthiourea (CAS 453519-00-1) is a chemical compound with molecular formula C11H12FN3S and molecular weight 237.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(2-cyanoethyl)-3-(4-fluorophenyl)-1-methylthiourea
Also Known As: Maybridge4_002339, N-(2-cyanoethyl)-N'-(4-fluorophenyl)-N-methylthiourea, 1-(2-cyanoethyl)-3-(4-fluorophenyl)-1-methylthiourea, BRD-K40324385-001-01-4, 3-(2-cyanoethyl)-1-(4-fluorophenyl)-3-methylthiourea
| Molecular Formula | C11H12FN3S |
|---|---|
| Molecular Weight | 237.07 g/mol |
| LogP | 2.36798 |
| Topological Polar Surface Area | 39.06 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 237.0736 |
| Heavy Atoms | 16 |
| Complexity | 396.68585 |
Chemical Identifiers
| CAS Number | 453519-00-1 |
|---|---|
| SMILES | CN(CCC#N)C(=S)NC1=CC=C(C=C1)F |
Product Overview
N-(2-cyanoethyl)-N'-(4-fluorophenyl)-N-methylthiourea (CAS 453519-00-1), with molecular formula C11H12FN3S and molecular weight 237.07 g/mol. IUPAC: 1-(2-cyanoethyl)-3-(4-fluorophenyl)-1-methylthiourea.
Chemical Property Profile of N-(2-cyanoethyl)-N'-(4-fluorophenyl)-N-methylthiourea
Property Insights of N-(2-cyanoethyl)-N'-(4-fluorophenyl)-N-methylthiourea
The XLogP value of 2.36798 suggests moderate lipophilicity, balancing water solubility and membrane permeability for N-(2-cyanoethyl)-N'-(4-fluorophenyl)-N-methylthiourea. With a topological polar surface area (TPSA) of 39.06 Ų, N-(2-cyanoethyl)-N'-(4-fluorophenyl)-N-methylthiourea exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, N-(2-cyanoethyl)-N'-(4-fluorophenyl)-N-methylthiourea has 1 hydrogen bond donor(s) and 2 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 N-(2-cyanoethyl)-N'-(4-fluorophenyl)-N-methylthiourea?
The CAS number of N-(2-cyanoethyl)-N'-(4-fluorophenyl)-N-methylthiourea is 453519-00-1.
What is the molecular formula of N-(2-cyanoethyl)-N'-(4-fluorophenyl)-N-methylthiourea?
The molecular formula of N-(2-cyanoethyl)-N'-(4-fluorophenyl)-N-methylthiourea is C11H12FN3S.
What is the molecular weight of N-(2-cyanoethyl)-N'-(4-fluorophenyl)-N-methylthiourea?
The molecular weight of N-(2-cyanoethyl)-N'-(4-fluorophenyl)-N-methylthiourea is 237.07 g/mol.
Where can I buy N-(2-cyanoethyl)-N'-(4-fluorophenyl)-N-methylthiourea?
You can request a quote for N-(2-cyanoethyl)-N'-(4-fluorophenyl)-N-methylthiourea directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for N-(2-cyanoethyl)-N'-(4-fluorophenyl)-N-methylthiourea?
Yes, KEHONG BIO provides custom synthesis services for N-(2-cyanoethyl)-N'-(4-fluorophenyl)-N-methylthiourea and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.