S-(3-Nitrophenyl) dimethylcarbamothioate
TL;DR: S-(3-Nitrophenyl) dimethylcarbamothioate (CAS 13511-86-9) is a chemical compound with molecular formula C9H10N2O3S and molecular weight 226.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
S-(3-nitrophenyl) N,N-dimethylcarbamothioate
Also Known As: S-(3-nitrophenyl) dimethylthiocarbamate, S-(3-Nitrophenyl) dimethylcarbamothioate, S-(3-nitrophenyl) N,N-dimethylcarbamothioate, N,N-DIMETHYL-1-(3-NITROPHENYL)SULFANYL-FORMAMIDE
| Molecular Formula | C9H10N2O3S |
|---|---|
| Molecular Weight | 226.04 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 91.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 226.04121 |
| Heavy Atoms | 15 |
| Complexity | 252.0 |
Chemical Identifiers
| CAS Number | 13511-86-9 |
|---|---|
| SMILES | CN(C)C(=O)SC1=CC=CC(=C1)[N+](=O)[O-] |
| InChIKey | XOEQSLOXCQIAOM-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
S-(3-Nitrophenyl) dimethylcarbamothioate (CAS 13511-86-9), with molecular formula C9H10N2O3S and molecular weight 226.04 g/mol. IUPAC: S-(3-nitrophenyl) N,N-dimethylcarbamothioate.
Chemical Property Profile of S-(3-Nitrophenyl) dimethylcarbamothioate
Property Insights of S-(3-Nitrophenyl) dimethylcarbamothioate
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for S-(3-Nitrophenyl) dimethylcarbamothioate. The TPSA of 91.4 Ų falls within the moderate polarity range, balancing permeability and solubility for S-(3-Nitrophenyl) dimethylcarbamothioate. Following Lipinski's Rule of Five, S-(3-Nitrophenyl) dimethylcarbamothioate has 0 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 S-(3-Nitrophenyl) dimethylcarbamothioate?
The CAS number of S-(3-Nitrophenyl) dimethylcarbamothioate is 13511-86-9.
What is the molecular formula of S-(3-Nitrophenyl) dimethylcarbamothioate?
The molecular formula of S-(3-Nitrophenyl) dimethylcarbamothioate is C9H10N2O3S.
What is the molecular weight of S-(3-Nitrophenyl) dimethylcarbamothioate?
The molecular weight of S-(3-Nitrophenyl) dimethylcarbamothioate is 226.04 g/mol.
Where can I buy S-(3-Nitrophenyl) dimethylcarbamothioate?
You can request a quote for S-(3-Nitrophenyl) dimethylcarbamothioate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for S-(3-Nitrophenyl) dimethylcarbamothioate?
Yes, KEHONG BIO provides custom synthesis services for S-(3-Nitrophenyl) dimethylcarbamothioate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.