Methyl 4-(carbamothioylamino)benzoate
TL;DR: Methyl 4-(carbamothioylamino)benzoate (CAS 71680-93-8) is a chemical compound with molecular formula C9H10N2O2S and molecular weight 210.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-(carbamothioylamino)benzoate
Also Known As: methyl 4-thioureidobenzoate, methyl 4-(carbamothioylamino)benzoate, 4-Thioureido-benzoic acid methyl ester, methyl 4-[(aminothioxomethyl)amino]benzoate
| Molecular Formula | C9H10N2O2S |
|---|---|
| Molecular Weight | 210.05 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 96.4 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 210.0463 |
| Heavy Atoms | 14 |
| Complexity | 225.0 |
Chemical Identifiers
| CAS Number | 71680-93-8 |
|---|---|
| SMILES | COC(=O)C1=CC=C(C=C1)NC(=S)N |
| InChIKey | GAHXSPNZIVGQMX-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Methyl 4-(carbamothioylamino)benzoate (CAS 71680-93-8), with molecular formula C9H10N2O2S and molecular weight 210.05 g/mol. IUPAC: methyl 4-(carbamothioylamino)benzoate.
Chemical Property Profile of Methyl 4-(carbamothioylamino)benzoate
Property Insights of Methyl 4-(carbamothioylamino)benzoate
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 4-(carbamothioylamino)benzoate. The TPSA of 96.4 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 4-(carbamothioylamino)benzoate. Following Lipinski's Rule of Five, Methyl 4-(carbamothioylamino)benzoate has 2 hydrogen bond donor(s) and 3 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 Methyl 4-(carbamothioylamino)benzoate?
The CAS number of Methyl 4-(carbamothioylamino)benzoate is 71680-93-8.
What is the molecular formula of Methyl 4-(carbamothioylamino)benzoate?
The molecular formula of Methyl 4-(carbamothioylamino)benzoate is C9H10N2O2S.
What is the molecular weight of Methyl 4-(carbamothioylamino)benzoate?
The molecular weight of Methyl 4-(carbamothioylamino)benzoate is 210.05 g/mol.
Where can I buy Methyl 4-(carbamothioylamino)benzoate?
You can request a quote for Methyl 4-(carbamothioylamino)benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 4-(carbamothioylamino)benzoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 4-(carbamothioylamino)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.