1,2,3-Trimethylisothiourea
TL;DR: 1,2,3-Trimethylisothiourea (CAS 85451-85-0) is a chemical compound with molecular formula C4H10N2S and molecular weight 118.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl N,N'-dimethylcarbamimidothioate
Also Known As: 1,2,3-Trimethylisothiourea, methyl n,n'-dimethylcarbamimidothioate, 1,2,3-Trimethyl-isothiourea, N,N'-dimethyl(methylsulfanyl)methanimidamide, Methyl (Z)-N,N'-dimethylcarbamimidothioate
| Molecular Formula | C4H10N2S |
|---|---|
| Molecular Weight | 118.06 g/mol |
| LogP | 0.7 |
| Topological Polar Surface Area | 49.7 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 118.05647 |
| Heavy Atoms | 7 |
| Complexity | 70.0 |
Chemical Identifiers
| CAS Number | 85451-85-0 |
|---|---|
| SMILES | CNC(=NC)SC |
| InChIKey | BXWQGXOBUMPZLC-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1,2,3-Trimethylisothiourea (CAS 85451-85-0), with molecular formula C4H10N2S and molecular weight 118.06 g/mol. IUPAC: methyl N,N'-dimethylcarbamimidothioate.
Chemical Property Profile of 1,2,3-Trimethylisothiourea
Property Insights of 1,2,3-Trimethylisothiourea
The XLogP value of 0.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,2,3-Trimethylisothiourea. With a topological polar surface area (TPSA) of 49.7 Ų, 1,2,3-Trimethylisothiourea exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1,2,3-Trimethylisothiourea has 1 hydrogen bond donor(s) and 2 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 1,2,3-Trimethylisothiourea?
The CAS number of 1,2,3-Trimethylisothiourea is 85451-85-0.
What is the molecular formula of 1,2,3-Trimethylisothiourea?
The molecular formula of 1,2,3-Trimethylisothiourea is C4H10N2S.
What is the molecular weight of 1,2,3-Trimethylisothiourea?
The molecular weight of 1,2,3-Trimethylisothiourea is 118.06 g/mol.
Where can I buy 1,2,3-Trimethylisothiourea?
You can request a quote for 1,2,3-Trimethylisothiourea directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,2,3-Trimethylisothiourea?
Yes, KEHONG BIO provides custom synthesis services for 1,2,3-Trimethylisothiourea and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.