About [(E)-[4-[(1S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]methylideneamino]thiourea
[(E)-[4-[(1S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]methylideneamino]thiourea (PubChem CID 142921613) has the molecular formula C20H22FN5S
and a molecular weight of 383.50 g/mol. Its IUPAC name is [(E)-[4-[(1S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]methylideneamino]thiourea.
Molecular Properties
| Compound Name | [(E)-[4-[(1S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]methylideneamino]thiourea |
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| PubChem CID | 142921613 |
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| Molecular Formula | C20H22FN5S |
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| Molecular Weight | 383.50 g/mol |
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| Exact Mass | 383.16 |
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| IUPAC Name | [(E)-[4-[(1S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]methylideneamino]thiourea |
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| SMILES | NC(=S)N/N=C/c1ccc(N2CC3C[C@H]2CN3Cc2ccccc2)c(F)c1 |
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| InChI | InChI=1S/C20H22FN5S/c21-18-8-15(10-23-24-20(22)27)6-7-19(18)26-13-16-9-17(26)12-25(16)11-14-4-2-1-3-5-14/h1-8,10,16-17H,9,11-13H2,(H3,22,24,27)/b23-10+/t16?,17-/m0/s1 |
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| InChIKey | ATPCXROQVOGUFX-VIQALZKRSA-N |
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| XLogP | 2.46 |
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| TPSA | 56.89 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 27 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 383.50 |
| LogP ≤ 5 | 2.46 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(E)-[4-[(1S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]methylideneamino]thiourea?
The IUPAC name of [(E)-[4-[(1S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]methylideneamino]thiourea (CID 142921613) is [(E)-[4-[(1S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]methylideneamino]thiourea.
What is the SMILES notation for [(E)-[4-[(1S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]methylideneamino]thiourea?
The canonical SMILES for [(E)-[4-[(1S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]methylideneamino]thiourea is NC(=S)N/N=C/c1ccc(N2CC3C[C@H]2CN3Cc2ccccc2)c(F)c1.
What is the InChIKey of [(E)-[4-[(1S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]methylideneamino]thiourea?
The InChIKey is ATPCXROQVOGUFX-VIQALZKRSA-N. The full InChI is InChI=1S/C20H22FN5S/c21-18-8-15(10-23-24-20(22)27)6-7-19(18)26-13-16-9-17(26)12-25(16)11-14-4-2-1-3-5-14/h1-8,10,16-17H,9,11-13H2,(H3,22,24,27)/b23-10+/t16?,17-/m0/s1.
What are the key properties of [(E)-[4-[(1S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]methylideneamino]thiourea?
[(E)-[4-[(1S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]methylideneamino]thiourea has a molecular weight of 383.50 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[4-[(1S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]methylideneamino]thiourea is sourced from PubChem (CID 142921613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).