Ethyl (3-amino-1-methyl-4-nitro-1H-pyrrole-2-carbothioyl)carbamate
TL;DR: Ethyl (3-amino-1-methyl-4-nitro-1H-pyrrole-2-carbothioyl)carbamate (CAS 72082-37-2) is a chemical compound with molecular formula C9H12N4O4S and molecular weight 272.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl N-(3-amino-1-methyl-4-nitropyrrole-2-carbothioyl)carbamate
Also Known As: Ethyl (3-amino-1-methyl-4-nitro-1H-pyrrole-2-carbothioyl)carbamate, ethyl N-(3-amino-1-methyl-4-nitropyrrole-2-carbothioyl)carbamate, Ethyl (3-amino-1-methyl-4-nitro-1H-pyrrole-2-carbonothioyl)carbamate, ETHYL N-(3-AMINO-1-METHYL-4-NITRO-PYRROLE-2-CARBOTHIOYL)CARBAMATE, RefChem:341748
| Molecular Formula | C9H12N4O4S |
|---|---|
| Molecular Weight | 272.06 g/mol |
| LogP | 0.9371 |
| Topological Polar Surface Area | 112.42 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 272.05792 |
| Heavy Atoms | 18 |
| Complexity | 510.91107 |
Chemical Identifiers
| CAS Number | 72082-37-2 |
|---|---|
| SMILES | CCOC(=O)NC(=S)C1=C(C(=CN1C)[N+](=O)[O-])N |
Product Overview
Ethyl (3-amino-1-methyl-4-nitro-1H-pyrrole-2-carbothioyl)carbamate (CAS 72082-37-2), with molecular formula C9H12N4O4S and molecular weight 272.06 g/mol. IUPAC: ethyl N-(3-amino-1-methyl-4-nitropyrrole-2-carbothioyl)carbamate.
Chemical Property Profile of Ethyl (3-amino-1-methyl-4-nitro-1H-pyrrole-2-carbothioyl)carbamate
Property Insights of Ethyl (3-amino-1-methyl-4-nitro-1H-pyrrole-2-carbothioyl)carbamate
The XLogP value of 0.9371 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl (3-amino-1-methyl-4-nitro-1H-pyrrole-2-carbothioyl)carbamate. The TPSA of 112.42 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl (3-amino-1-methyl-4-nitro-1H-pyrrole-2-carbothioyl)carbamate. Following Lipinski's Rule of Five, Ethyl (3-amino-1-methyl-4-nitro-1H-pyrrole-2-carbothioyl)carbamate 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-1-methyl-4-nitro-1H-pyrrole-2-carbothioyl)carbamate?
The CAS number of Ethyl (3-amino-1-methyl-4-nitro-1H-pyrrole-2-carbothioyl)carbamate is 72082-37-2.
What is the molecular formula of Ethyl (3-amino-1-methyl-4-nitro-1H-pyrrole-2-carbothioyl)carbamate?
The molecular formula of Ethyl (3-amino-1-methyl-4-nitro-1H-pyrrole-2-carbothioyl)carbamate is C9H12N4O4S.
What is the molecular weight of Ethyl (3-amino-1-methyl-4-nitro-1H-pyrrole-2-carbothioyl)carbamate?
The molecular weight of Ethyl (3-amino-1-methyl-4-nitro-1H-pyrrole-2-carbothioyl)carbamate is 272.06 g/mol.
Where can I buy Ethyl (3-amino-1-methyl-4-nitro-1H-pyrrole-2-carbothioyl)carbamate?
You can request a quote for Ethyl (3-amino-1-methyl-4-nitro-1H-pyrrole-2-carbothioyl)carbamate 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-1-methyl-4-nitro-1H-pyrrole-2-carbothioyl)carbamate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl (3-amino-1-methyl-4-nitro-1H-pyrrole-2-carbothioyl)carbamate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.