About [(E)-[5-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(3R)-3-methylpyrrolidin-1-yl]phenyl]methylideneamino]thiourea
[(E)-[5-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(3R)-3-methylpyrrolidin-1-yl]phenyl]methylideneamino]thiourea (PubChem CID 142921374) has the molecular formula C23H28F2N6S
and a molecular weight of 458.58 g/mol. Its IUPAC name is [(E)-[5-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(3R)-3-methylpyrrolidin-1-yl]phenyl]methylideneamino]thiourea.
Molecular Properties
| Compound Name | [(E)-[5-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(3R)-3-methylpyrrolidin-1-yl]phenyl]methylideneamino]thiourea |
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| PubChem CID | 142921374 |
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| Molecular Formula | C23H28F2N6S |
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| Molecular Weight | 458.58 g/mol |
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| Exact Mass | 458.21 |
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| IUPAC Name | [(E)-[5-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(3R)-3-methylpyrrolidin-1-yl]phenyl]methylideneamino]thiourea |
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| SMILES | C[C@@H]1CCN(c2cc(N3CCN(c4ccccc4F)CC3)c(F)cc2/C=N/NC(N)=S)C1 |
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| InChI | InChI=1S/C23H28F2N6S/c1-16-6-7-31(15-16)21-13-22(19(25)12-17(21)14-27-28-23(26)32)30-10-8-29(9-11-30)20-5-3-2-4-18(20)24/h2-5,12-14,16H,6-11,15H2,1H3,(H3,26,28,32)/b27-14+/t16-/m1/s1 |
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| InChIKey | WORXNSGICIEVPW-NKZWWHGNSA-N |
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| XLogP | 3.30 |
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| TPSA | 60.13 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 32 |
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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 | 458.58 |
| LogP ≤ 5 | 3.30 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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)-[5-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(3R)-3-methylpyrrolidin-1-yl]phenyl]methylideneamino]thiourea?
The IUPAC name of [(E)-[5-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(3R)-3-methylpyrrolidin-1-yl]phenyl]methylideneamino]thiourea (CID 142921374) is [(E)-[5-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(3R)-3-methylpyrrolidin-1-yl]phenyl]methylideneamino]thiourea.
What is the SMILES notation for [(E)-[5-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(3R)-3-methylpyrrolidin-1-yl]phenyl]methylideneamino]thiourea?
The canonical SMILES for [(E)-[5-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(3R)-3-methylpyrrolidin-1-yl]phenyl]methylideneamino]thiourea is C[C@@H]1CCN(c2cc(N3CCN(c4ccccc4F)CC3)c(F)cc2/C=N/NC(N)=S)C1.
What is the InChIKey of [(E)-[5-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(3R)-3-methylpyrrolidin-1-yl]phenyl]methylideneamino]thiourea?
The InChIKey is WORXNSGICIEVPW-NKZWWHGNSA-N. The full InChI is InChI=1S/C23H28F2N6S/c1-16-6-7-31(15-16)21-13-22(19(25)12-17(21)14-27-28-23(26)32)30-10-8-29(9-11-30)20-5-3-2-4-18(20)24/h2-5,12-14,16H,6-11,15H2,1H3,(H3,26,28,32)/b27-14+/t16-/m1/s1.
What are the key properties of [(E)-[5-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(3R)-3-methylpyrrolidin-1-yl]phenyl]methylideneamino]thiourea?
[(E)-[5-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(3R)-3-methylpyrrolidin-1-yl]phenyl]methylideneamino]thiourea has a molecular weight of 458.58 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[5-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(3R)-3-methylpyrrolidin-1-yl]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 142921374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).