1-Cyano-2-methyl-3-(2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)isothiourea
TL;DR: 1-Cyano-2-methyl-3-(2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)isothiourea (CAS 52378-40-2) is a chemical compound with molecular formula C10H15N5S2 and molecular weight 269.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl N-cyano-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidothioate
Also Known As: Cimetidine EP Impurity A, VatRed14, Cimetidine impurity A, Cimetidine Impurity 12, 1-Cyano-2-methyl-3-(2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)isothiourea
| Molecular Formula | C10H15N5S2 |
|---|---|
| Molecular Weight | 269.08 g/mol |
| LogP | 1.4 |
| Topological Polar Surface Area | 127.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 7 |
| Exact Mass | 269.07687 |
| Heavy Atoms | 17 |
| Complexity | 298.0 |
Chemical Identifiers
| CAS Number | 52378-40-2 |
|---|---|
| SMILES | CC1=C(N=CN1)CSCCN=C(NC#N)SC |
| InChIKey | WSUNDBVVUCLXTG-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1-Cyano-2-methyl-3-(2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)isothiourea (CAS 52378-40-2), with molecular formula C10H15N5S2 and molecular weight 269.08 g/mol. IUPAC: methyl N-cyano-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidothioate.
Chemical Property Profile of 1-Cyano-2-methyl-3-(2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)isothiourea
Property Insights of 1-Cyano-2-methyl-3-(2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)isothiourea
The XLogP value of 1.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-Cyano-2-methyl-3-(2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)isothiourea. The TPSA of 127.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-Cyano-2-methyl-3-(2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)isothiourea. Following Lipinski's Rule of Five, 1-Cyano-2-methyl-3-(2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)isothiourea has 2 hydrogen bond donor(s) and 5 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-Cyano-2-methyl-3-(2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)isothiourea?
The CAS number of 1-Cyano-2-methyl-3-(2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)isothiourea is 52378-40-2.
What is the molecular formula of 1-Cyano-2-methyl-3-(2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)isothiourea?
The molecular formula of 1-Cyano-2-methyl-3-(2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)isothiourea is C10H15N5S2.
What is the molecular weight of 1-Cyano-2-methyl-3-(2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)isothiourea?
The molecular weight of 1-Cyano-2-methyl-3-(2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)isothiourea is 269.08 g/mol.
Where can I buy 1-Cyano-2-methyl-3-(2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)isothiourea?
You can request a quote for 1-Cyano-2-methyl-3-(2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)isothiourea directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Cyano-2-methyl-3-(2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)isothiourea?
Yes, KEHONG BIO provides custom synthesis services for 1-Cyano-2-methyl-3-(2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)isothiourea and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.