C13H12N6O2S2
TL;DR: C13H12N6O2S2 (CAS 810695-74-0) is a chemical compound with molecular formula C13H12N6O2S2 and molecular weight 348.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-methyl-3-[(E)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]thiourea
Also Known As: (2E)-N-methyl-2-[3-nitro-4-(pyrimidin-2-ylsulfanyl)benzylidene]hydrazinecarbothioamide, (E)-N-methyl-2-(3-nitro-4-(pyrimidin-2-ylthio)benzylidene)hydrazinecarbothioamide
| Molecular Formula | C13H12N6O2S2 |
|---|---|
| Molecular Weight | 348.05 g/mol |
| LogP | 1.9638 |
| Topological Polar Surface Area | 105.34 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 5 |
| Exact Mass | 348.04633 |
| Heavy Atoms | 23 |
| Complexity | 738.4995 |
Chemical Identifiers
| CAS Number | 810695-74-0 |
|---|---|
| SMILES | CNC(=S)N/N=C/C1=CC(=C(C=C1)SC2=NC=CC=N2)[N+](=O)[O-] |
Product Overview
C13H12N6O2S2 (CAS 810695-74-0), with molecular formula C13H12N6O2S2 and molecular weight 348.05 g/mol. IUPAC: 1-methyl-3-[(E)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]thiourea.
Chemical Property Profile of C13H12N6O2S2
Property Insights of C13H12N6O2S2
The XLogP value of 1.9638 suggests moderate lipophilicity, balancing water solubility and membrane permeability for C13H12N6O2S2. The TPSA of 105.34 Ų falls within the moderate polarity range, balancing permeability and solubility for C13H12N6O2S2. Following Lipinski's Rule of Five, C13H12N6O2S2 has 2 hydrogen bond donor(s) and 7 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 C13H12N6O2S2?
The CAS number of C13H12N6O2S2 is 810695-74-0.
What is the molecular formula of C13H12N6O2S2?
The molecular formula of C13H12N6O2S2 is C13H12N6O2S2.
What is the molecular weight of C13H12N6O2S2?
The molecular weight of C13H12N6O2S2 is 348.05 g/mol.
Where can I buy C13H12N6O2S2?
You can request a quote for C13H12N6O2S2 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for C13H12N6O2S2?
Yes, KEHONG BIO provides custom synthesis services for C13H12N6O2S2 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.