About fluoro N-[1-(2,3-dimethylbut-3-en-2-ylsulfanyl)ethenyl]-N-(4-ethylnaphthalen-1-yl)-N'-methylcarbamimidothioate
fluoro N-[1-(2,3-dimethylbut-3-en-2-ylsulfanyl)ethenyl]-N-(4-ethylnaphthalen-1-yl)-N'-methylcarbamimidothioate (PubChem CID 143812684) has the molecular formula C22H27FN2S2
and a molecular weight of 402.60 g/mol. Its IUPAC name is fluoro N-[1-(2,3-dimethylbut-3-en-2-ylsulfanyl)ethenyl]-N-(4-ethylnaphthalen-1-yl)-N'-methylcarbamimidothioate.
Molecular Properties
| Compound Name | fluoro N-[1-(2,3-dimethylbut-3-en-2-ylsulfanyl)ethenyl]-N-(4-ethylnaphthalen-1-yl)-N'-methylcarbamimidothioate |
|---|
| PubChem CID | 143812684 |
|---|
| Molecular Formula | C22H27FN2S2 |
|---|
| Molecular Weight | 402.60 g/mol |
|---|
| Exact Mass | 402.16 |
|---|
| IUPAC Name | fluoro N-[1-(2,3-dimethylbut-3-en-2-ylsulfanyl)ethenyl]-N-(4-ethylnaphthalen-1-yl)-N'-methylcarbamimidothioate |
|---|
| SMILES | C=C(SC(C)(C)C(=C)C)N(/C(=N/C)SF)c1ccc(CC)c2ccccc12 |
|---|
| InChI | InChI=1S/C22H27FN2S2/c1-8-17-13-14-20(19-12-10-9-11-18(17)19)25(21(24-7)27-23)16(4)26-22(5,6)15(2)3/h9-14H,2,4,8H2,1,3,5-7H3/b24-21- |
|---|
| InChIKey | TXARGVKSQIWINY-FLFQWRMESA-N |
|---|
| XLogP | 7.37 |
|---|
| TPSA | 15.60 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 3 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 27 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 402.60 |
| LogP ≤ 5 | 7.37 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
|---|
Analyze fluoro N-[1-(2,3-dimethylbut-3-en-2-ylsulfanyl)ethenyl]-N-(4-ethylnaphthalen-1-yl)-N'-methylcarbamimidothioate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of fluoro N-[1-(2,3-dimethylbut-3-en-2-ylsulfanyl)ethenyl]-N-(4-ethylnaphthalen-1-yl)-N'-methylcarbamimidothioate?
The IUPAC name of fluoro N-[1-(2,3-dimethylbut-3-en-2-ylsulfanyl)ethenyl]-N-(4-ethylnaphthalen-1-yl)-N'-methylcarbamimidothioate (CID 143812684) is fluoro N-[1-(2,3-dimethylbut-3-en-2-ylsulfanyl)ethenyl]-N-(4-ethylnaphthalen-1-yl)-N'-methylcarbamimidothioate.
What is the SMILES notation for fluoro N-[1-(2,3-dimethylbut-3-en-2-ylsulfanyl)ethenyl]-N-(4-ethylnaphthalen-1-yl)-N'-methylcarbamimidothioate?
The canonical SMILES for fluoro N-[1-(2,3-dimethylbut-3-en-2-ylsulfanyl)ethenyl]-N-(4-ethylnaphthalen-1-yl)-N'-methylcarbamimidothioate is C=C(SC(C)(C)C(=C)C)N(/C(=N/C)SF)c1ccc(CC)c2ccccc12.
What is the InChIKey of fluoro N-[1-(2,3-dimethylbut-3-en-2-ylsulfanyl)ethenyl]-N-(4-ethylnaphthalen-1-yl)-N'-methylcarbamimidothioate?
The InChIKey is TXARGVKSQIWINY-FLFQWRMESA-N. The full InChI is InChI=1S/C22H27FN2S2/c1-8-17-13-14-20(19-12-10-9-11-18(17)19)25(21(24-7)27-23)16(4)26-22(5,6)15(2)3/h9-14H,2,4,8H2,1,3,5-7H3/b24-21-.
What are the key properties of fluoro N-[1-(2,3-dimethylbut-3-en-2-ylsulfanyl)ethenyl]-N-(4-ethylnaphthalen-1-yl)-N'-methylcarbamimidothioate?
fluoro N-[1-(2,3-dimethylbut-3-en-2-ylsulfanyl)ethenyl]-N-(4-ethylnaphthalen-1-yl)-N'-methylcarbamimidothioate has a molecular weight of 402.60 g/mol, XLogP of 7.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro N-[1-(2,3-dimethylbut-3-en-2-ylsulfanyl)ethenyl]-N-(4-ethylnaphthalen-1-yl)-N'-methylcarbamimidothioate is sourced from PubChem (CID 143812684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).