1-Cyano-3-(2-cyanophenyl)-2-methylisothiourea
TL;DR: 1-Cyano-3-(2-cyanophenyl)-2-methylisothiourea (CAS 845879-14-3) is a chemical compound with molecular formula C10H8N4S and molecular weight 216.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl N-cyano-N'-(2-cyanophenyl)carbamimidothioate
Also Known As: 1-Cyano-3-(2-cyanophenyl)-2-methylisothiourea, N-Cyano-N'-(2-cyanophenyl)-S-methylisothiourea, methyl N-cyano-N'-(2-cyanophenyl)carbamimidothioate
| Molecular Formula | C10H8N4S |
|---|---|
| Molecular Weight | 216.05 g/mol |
| LogP | 1.97946 |
| Topological Polar Surface Area | 71.97 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 216.04697 |
| Heavy Atoms | 15 |
| Complexity | 453.2256 |
Chemical Identifiers
| CAS Number | 845879-14-3 |
|---|---|
| SMILES | CSC(=NC1=CC=CC=C1C#N)NC#N |
Product Overview
1-Cyano-3-(2-cyanophenyl)-2-methylisothiourea (CAS 845879-14-3), with molecular formula C10H8N4S and molecular weight 216.05 g/mol. IUPAC: methyl N-cyano-N'-(2-cyanophenyl)carbamimidothioate.
Chemical Property Profile of 1-Cyano-3-(2-cyanophenyl)-2-methylisothiourea
Property Insights of 1-Cyano-3-(2-cyanophenyl)-2-methylisothiourea
The XLogP value of 1.97946 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-Cyano-3-(2-cyanophenyl)-2-methylisothiourea. The TPSA of 71.97 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-Cyano-3-(2-cyanophenyl)-2-methylisothiourea. Following Lipinski's Rule of Five, 1-Cyano-3-(2-cyanophenyl)-2-methylisothiourea has 1 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 1-Cyano-3-(2-cyanophenyl)-2-methylisothiourea?
The CAS number of 1-Cyano-3-(2-cyanophenyl)-2-methylisothiourea is 845879-14-3.
What is the molecular formula of 1-Cyano-3-(2-cyanophenyl)-2-methylisothiourea?
The molecular formula of 1-Cyano-3-(2-cyanophenyl)-2-methylisothiourea is C10H8N4S.
What is the molecular weight of 1-Cyano-3-(2-cyanophenyl)-2-methylisothiourea?
The molecular weight of 1-Cyano-3-(2-cyanophenyl)-2-methylisothiourea is 216.05 g/mol.
Where can I buy 1-Cyano-3-(2-cyanophenyl)-2-methylisothiourea?
You can request a quote for 1-Cyano-3-(2-cyanophenyl)-2-methylisothiourea directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Cyano-3-(2-cyanophenyl)-2-methylisothiourea?
Yes, KEHONG BIO provides custom synthesis services for 1-Cyano-3-(2-cyanophenyl)-2-methylisothiourea and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.