Carbamimidothioic acid, (4-nitrophenyl)methyl ester, hydrochloride (1:1)
TL;DR: Carbamimidothioic acid, (4-nitrophenyl)methyl ester, hydrochloride (1:1) (CAS 4357-96-4) is a chemical compound with molecular formula C8H10ClN3O2S and molecular weight 247.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(4-nitrophenyl)methyl carbamimidothioate;hydrochloride
Also Known As: Pseudourea, hydrochloride, 4-Nitrobenzyl thiopseudourea hydrochloride, 4-nitrobenzyl imidothiocarbamate hydrochloride, Pseudourea, 2-(p-nitrobenzyl)-2-thio-, hydrochloride, 2-[(4-nitrophenyl)methyl]isothiourea
| Molecular Formula | C8H10ClN3O2S |
|---|---|
| Molecular Weight | 247.02 g/mol |
| LogP | 2.14 |
| Topological Polar Surface Area | 121.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 247.01822 |
| Heavy Atoms | 15 |
| Complexity | 221.0 |
Chemical Identifiers
| CAS Number | 4357-96-4 |
|---|---|
| SMILES | C1=CC(=CC=C1CSC(=N)N)[N+](=O)[O-].Cl |
| InChIKey | XLXMUFLBCRDKMJ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Carbamimidothioic acid, (4-nitrophenyl)methyl ester, hydrochloride (1:1) (CAS 4357-96-4), with molecular formula C8H10ClN3O2S and molecular weight 247.02 g/mol. IUPAC: (4-nitrophenyl)methyl carbamimidothioate;hydrochloride.
Chemical Property Profile of Carbamimidothioic acid, (4-nitrophenyl)methyl ester, hydrochloride (1:1)
Property Insights of Carbamimidothioic acid, (4-nitrophenyl)methyl ester, hydrochloride (1:1)
The XLogP value of 2.14 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Carbamimidothioic acid, (4-nitrophenyl)methyl ester, hydrochloride (1:1). The TPSA of 121.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Carbamimidothioic acid, (4-nitrophenyl)methyl ester, hydrochloride (1:1). Following Lipinski's Rule of Five, Carbamimidothioic acid, (4-nitrophenyl)methyl ester, hydrochloride (1:1) has 3 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 Carbamimidothioic acid, (4-nitrophenyl)methyl ester, hydrochloride (1:1)?
The CAS number of Carbamimidothioic acid, (4-nitrophenyl)methyl ester, hydrochloride (1:1) is 4357-96-4.
What is the molecular formula of Carbamimidothioic acid, (4-nitrophenyl)methyl ester, hydrochloride (1:1)?
The molecular formula of Carbamimidothioic acid, (4-nitrophenyl)methyl ester, hydrochloride (1:1) is C8H10ClN3O2S.
What is the molecular weight of Carbamimidothioic acid, (4-nitrophenyl)methyl ester, hydrochloride (1:1)?
The molecular weight of Carbamimidothioic acid, (4-nitrophenyl)methyl ester, hydrochloride (1:1) is 247.02 g/mol.
Where can I buy Carbamimidothioic acid, (4-nitrophenyl)methyl ester, hydrochloride (1:1)?
You can request a quote for Carbamimidothioic acid, (4-nitrophenyl)methyl ester, hydrochloride (1:1) directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Carbamimidothioic acid, (4-nitrophenyl)methyl ester, hydrochloride (1:1)?
Yes, KEHONG BIO provides custom synthesis services for Carbamimidothioic acid, (4-nitrophenyl)methyl ester, hydrochloride (1:1) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.