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Methyl 4-({[(2-nitrophenyl)carbonyl]carbamothioyl}amino)benzoate
TL;DR: Methyl 4-({[(2-nitrophenyl)carbonyl]carbamothioyl}amino)benzoate (CAS 428490-64-6) is a chemical compound with molecular formula C16H13N3O5S and molecular weight 359.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-[(2-nitrobenzoyl)carbamothioylamino]benzoate
Also Known As: AB00108909-01, methyl 4-(3-(2-nitrobenzoyl)thioureido)benzoate, methyl 4-[(2-nitrobenzoyl)carbamothioylamino]benzoate, methyl 4-({[(2-nitrophenyl)carbonyl]carbamothioyl}amino)benzoate
| Molecular Formula | C16H13N3O5S |
|---|---|
| Molecular Weight | 359.06 g/mol |
| LogP | 2.5082 |
| Topological Polar Surface Area | 110.57 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 359.0576 |
| Heavy Atoms | 25 |
| Complexity | 835.91876 |
Chemical Identifiers
| CAS Number | 428490-64-6 |
|---|---|
| SMILES | COC(=O)C1=CC=C(C=C1)NC(=S)NC(=O)C2=CC=CC=C2[N+](=O)[O-] |
Product Overview
Methyl 4-({[(2-nitrophenyl)carbonyl]carbamothioyl}amino)benzoate (CAS 428490-64-6), with molecular formula C16H13N3O5S and molecular weight 359.06 g/mol. IUPAC: methyl 4-[(2-nitrobenzoyl)carbamothioylamino]benzoate.
Chemical Property Profile of Methyl 4-({[(2-nitrophenyl)carbonyl]carbamothioyl}amino)benzoate
Property Insights of Methyl 4-({[(2-nitrophenyl)carbonyl]carbamothioyl}amino)benzoate
The XLogP value of 2.5082 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 4-({[(2-nitrophenyl)carbonyl]carbamothioyl}amino)benzoate. The TPSA of 110.57 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 4-({[(2-nitrophenyl)carbonyl]carbamothioyl}amino)benzoate. Following Lipinski's Rule of Five, Methyl 4-({[(2-nitrophenyl)carbonyl]carbamothioyl}amino)benzoate has 2 hydrogen bond donor(s) and 6 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-({[(2-nitrophenyl)carbonyl]carbamothioyl}amino)benzoate?
The CAS number of Methyl 4-({[(2-nitrophenyl)carbonyl]carbamothioyl}amino)benzoate is 428490-64-6.
What is the molecular formula of Methyl 4-({[(2-nitrophenyl)carbonyl]carbamothioyl}amino)benzoate?
The molecular formula of Methyl 4-({[(2-nitrophenyl)carbonyl]carbamothioyl}amino)benzoate is C16H13N3O5S.
What is the molecular weight of Methyl 4-({[(2-nitrophenyl)carbonyl]carbamothioyl}amino)benzoate?
The molecular weight of Methyl 4-({[(2-nitrophenyl)carbonyl]carbamothioyl}amino)benzoate is 359.06 g/mol.
Where can I buy Methyl 4-({[(2-nitrophenyl)carbonyl]carbamothioyl}amino)benzoate?
You can request a quote for Methyl 4-({[(2-nitrophenyl)carbonyl]carbamothioyl}amino)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-({[(2-nitrophenyl)carbonyl]carbamothioyl}amino)benzoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 4-({[(2-nitrophenyl)carbonyl]carbamothioyl}amino)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.