Ethyl 3-amino-2-({4-nitroanilino}carbothioyl)-2-butenoate
TL;DR: Ethyl 3-amino-2-({4-nitroanilino}carbothioyl)-2-butenoate (CAS 96715-57-0) is a chemical compound with molecular formula C13H15N3O4S and molecular weight 309.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl (Z)-3-amino-2-[(4-nitrophenyl)carbamothioyl]but-2-enoate
Also Known As: ethyl 3-amino-2-({4-nitroanilino}carbothioyl)-2-butenoate, ethyl (Z)-3-amino-2-[(4-nitrophenyl)carbamothioyl]but-2-enoate, (Z)-ethyl 3-amino-2-((4-nitrophenyl)carbamothioyl)but-2-enoate, ethyl (2Z)-3-amino-2-[(4-nitrophenyl)carbamothioyl]but-2-enoate, ethyl (2Z)-3-amino-2-{[(4-nitrophenyl)amino]thioxomethyl}but-2-enoate
| Molecular Formula | C13H15N3O4S |
|---|---|
| Molecular Weight | 309.08 g/mol |
| LogP | 2.1299 |
| Topological Polar Surface Area | 107.49 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 309.07834 |
| Heavy Atoms | 21 |
| Complexity | 591.93884 |
Chemical Identifiers
| CAS Number | 96715-57-0 |
|---|---|
| SMILES | CCOC(=O)/C(=C(\C)/N)/C(=S)NC1=CC=C(C=C1)[N+](=O)[O-] |
Product Overview
Ethyl 3-amino-2-({4-nitroanilino}carbothioyl)-2-butenoate (CAS 96715-57-0), with molecular formula C13H15N3O4S and molecular weight 309.08 g/mol. IUPAC: ethyl (Z)-3-amino-2-[(4-nitrophenyl)carbamothioyl]but-2-enoate.
Chemical Property Profile of Ethyl 3-amino-2-({4-nitroanilino}carbothioyl)-2-butenoate
Property Insights of Ethyl 3-amino-2-({4-nitroanilino}carbothioyl)-2-butenoate
The XLogP value of 2.1299 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 3-amino-2-({4-nitroanilino}carbothioyl)-2-butenoate. The TPSA of 107.49 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl 3-amino-2-({4-nitroanilino}carbothioyl)-2-butenoate. Following Lipinski's Rule of Five, Ethyl 3-amino-2-({4-nitroanilino}carbothioyl)-2-butenoate 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 Ethyl 3-amino-2-({4-nitroanilino}carbothioyl)-2-butenoate?
The CAS number of Ethyl 3-amino-2-({4-nitroanilino}carbothioyl)-2-butenoate is 96715-57-0.
What is the molecular formula of Ethyl 3-amino-2-({4-nitroanilino}carbothioyl)-2-butenoate?
The molecular formula of Ethyl 3-amino-2-({4-nitroanilino}carbothioyl)-2-butenoate is C13H15N3O4S.
What is the molecular weight of Ethyl 3-amino-2-({4-nitroanilino}carbothioyl)-2-butenoate?
The molecular weight of Ethyl 3-amino-2-({4-nitroanilino}carbothioyl)-2-butenoate is 309.08 g/mol.
Where can I buy Ethyl 3-amino-2-({4-nitroanilino}carbothioyl)-2-butenoate?
You can request a quote for Ethyl 3-amino-2-({4-nitroanilino}carbothioyl)-2-butenoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 3-amino-2-({4-nitroanilino}carbothioyl)-2-butenoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 3-amino-2-({4-nitroanilino}carbothioyl)-2-butenoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.