(4-Nitrophenyl)methyl carbamimidothioate
TL;DR: (4-Nitrophenyl)methyl carbamimidothioate (CAS 946-50-9) is a chemical compound with molecular formula C8H9N3O2S and molecular weight 211.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(4-nitrophenyl)methyl carbamimidothioate
Also Known As: 4-nitrobenzyl carbamimidothioate, 2-(4-nitrobenzyl)isothiourea, (4-nitrophenyl)methyl carbamimidothioate, 4-Nitrobenzylthioformamidine, 4-nitrobenzylcarbamimidothioate
| Molecular Formula | C8H9N3O2S |
|---|---|
| Molecular Weight | 211.04 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 121.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 211.04155 |
| Heavy Atoms | 14 |
| Complexity | 221.0 |
Chemical Identifiers
| CAS Number | 946-50-9 |
|---|---|
| SMILES | C1=CC(=CC=C1CSC(=N)N)[N+](=O)[O-] |
| InChIKey | YNTWTDHRYRBPOL-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
(4-Nitrophenyl)methyl carbamimidothioate (CAS 946-50-9), with molecular formula C8H9N3O2S and molecular weight 211.04 g/mol. IUPAC: (4-nitrophenyl)methyl carbamimidothioate.
Chemical Property Profile of (4-Nitrophenyl)methyl carbamimidothioate
Property Insights of (4-Nitrophenyl)methyl carbamimidothioate
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (4-Nitrophenyl)methyl carbamimidothioate. The TPSA of 121.0 Ų falls within the moderate polarity range, balancing permeability and solubility for (4-Nitrophenyl)methyl carbamimidothioate. Following Lipinski's Rule of Five, (4-Nitrophenyl)methyl carbamimidothioate 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 (4-Nitrophenyl)methyl carbamimidothioate?
The CAS number of (4-Nitrophenyl)methyl carbamimidothioate is 946-50-9.
What is the molecular formula of (4-Nitrophenyl)methyl carbamimidothioate?
The molecular formula of (4-Nitrophenyl)methyl carbamimidothioate is C8H9N3O2S.
What is the molecular weight of (4-Nitrophenyl)methyl carbamimidothioate?
The molecular weight of (4-Nitrophenyl)methyl carbamimidothioate is 211.04 g/mol.
Where can I buy (4-Nitrophenyl)methyl carbamimidothioate?
You can request a quote for (4-Nitrophenyl)methyl carbamimidothioate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (4-Nitrophenyl)methyl carbamimidothioate?
Yes, KEHONG BIO provides custom synthesis services for (4-Nitrophenyl)methyl carbamimidothioate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.