methyl 2,3-dihydro-3-(phenylmethyl)-2-thioxo-1H-imidazole-4-carboxylate
TL;DR: methyl 2,3-dihydro-3-(phenylmethyl)-2-thioxo-1H-imidazole-4-carboxylate (CAS 76075-15-5) is a chemical compound with molecular formula C12H12N2O2S and molecular weight 248.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3-benzyl-2-sulfanylidene-1H-imidazole-4-carboxylate
Also Known As: methyl 3-benzyl-2-thioxo-2,3-dihydro-1H-imidazole-4-carboxylate, Methyl 2,3-dihydro-3-(phenylmethyl)-2-thioxo-1H-imidazole-4-carboxylate, EINECS 278-369-4, methyl 3-benzyl-2-sulfanylidene-1H-imidazole-4-carboxylate, methyl 3-benzyl-2-sulfanylidene-2,3-dihydro-1H-imidazole-4-carboxylate
| Molecular Formula | C12H12N2O2S |
|---|---|
| Molecular Weight | 248.06 g/mol |
| LogP | 2.38059 |
| Topological Polar Surface Area | 47.02 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 248.06195 |
| Heavy Atoms | 17 |
| Complexity | 571.6916 |
Chemical Identifiers
| CAS Number | 76075-15-5 |
|---|---|
| SMILES | COC(=O)C1=CNC(=S)N1CC2=CC=CC=C2 |
Product Overview
methyl 2,3-dihydro-3-(phenylmethyl)-2-thioxo-1H-imidazole-4-carboxylate (CAS 76075-15-5), with molecular formula C12H12N2O2S and molecular weight 248.06 g/mol. IUPAC: methyl 3-benzyl-2-sulfanylidene-1H-imidazole-4-carboxylate.
Chemical Property Profile of methyl 2,3-dihydro-3-(phenylmethyl)-2-thioxo-1H-imidazole-4-carboxylate
Property Insights of methyl 2,3-dihydro-3-(phenylmethyl)-2-thioxo-1H-imidazole-4-carboxylate
The XLogP value of 2.38059 suggests moderate lipophilicity, balancing water solubility and membrane permeability for methyl 2,3-dihydro-3-(phenylmethyl)-2-thioxo-1H-imidazole-4-carboxylate. With a topological polar surface area (TPSA) of 47.02 Ų, methyl 2,3-dihydro-3-(phenylmethyl)-2-thioxo-1H-imidazole-4-carboxylate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, methyl 2,3-dihydro-3-(phenylmethyl)-2-thioxo-1H-imidazole-4-carboxylate has 1 hydrogen bond donor(s) and 3 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 methyl 2,3-dihydro-3-(phenylmethyl)-2-thioxo-1H-imidazole-4-carboxylate?
The CAS number of methyl 2,3-dihydro-3-(phenylmethyl)-2-thioxo-1H-imidazole-4-carboxylate is 76075-15-5.
What is the molecular formula of methyl 2,3-dihydro-3-(phenylmethyl)-2-thioxo-1H-imidazole-4-carboxylate?
The molecular formula of methyl 2,3-dihydro-3-(phenylmethyl)-2-thioxo-1H-imidazole-4-carboxylate is C12H12N2O2S.
What is the molecular weight of methyl 2,3-dihydro-3-(phenylmethyl)-2-thioxo-1H-imidazole-4-carboxylate?
The molecular weight of methyl 2,3-dihydro-3-(phenylmethyl)-2-thioxo-1H-imidazole-4-carboxylate is 248.06 g/mol.
Where can I buy methyl 2,3-dihydro-3-(phenylmethyl)-2-thioxo-1H-imidazole-4-carboxylate?
You can request a quote for methyl 2,3-dihydro-3-(phenylmethyl)-2-thioxo-1H-imidazole-4-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for methyl 2,3-dihydro-3-(phenylmethyl)-2-thioxo-1H-imidazole-4-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for methyl 2,3-dihydro-3-(phenylmethyl)-2-thioxo-1H-imidazole-4-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.