About [[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]methylideneamino]thiourea
[[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]methylideneamino]thiourea (PubChem CID 76572294) has the molecular formula C25H34FN7S
and a molecular weight of 483.66 g/mol. Its IUPAC name is [[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]methylideneamino]thiourea.
Molecular Properties
| Compound Name | [[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]methylideneamino]thiourea |
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| PubChem CID | 76572294 |
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| Molecular Formula | C25H34FN7S |
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| Molecular Weight | 483.66 g/mol |
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| Exact Mass | 483.26 |
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| IUPAC Name | [[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]methylideneamino]thiourea |
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| SMILES | Cc1ccccc1N1CCN(c2cc(N3CCC(N(C)C)C3)c(C=NNC(N)=S)cc2F)CC1 |
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| InChI | InChI=1S/C25H34FN7S/c1-18-6-4-5-7-22(18)31-10-12-32(13-11-31)24-15-23(33-9-8-20(17-33)30(2)3)19(14-21(24)26)16-28-29-25(27)34/h4-7,14-16,20H,8-13,17H2,1-3H3,(H3,27,29,34) |
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| InChIKey | GOJQPOMGJRLMRO-UHFFFAOYSA-N |
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| XLogP | 2.77 |
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| TPSA | 63.37 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 34 |
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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 | 483.66 |
| LogP ≤ 5 | 2.77 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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 [[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]methylideneamino]thiourea?
The IUPAC name of [[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]methylideneamino]thiourea (CID 76572294) is [[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]methylideneamino]thiourea?
The canonical SMILES for [[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]methylideneamino]thiourea is Cc1ccccc1N1CCN(c2cc(N3CCC(N(C)C)C3)c(C=NNC(N)=S)cc2F)CC1.
What is the InChIKey of [[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]methylideneamino]thiourea?
The InChIKey is GOJQPOMGJRLMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN7S/c1-18-6-4-5-7-22(18)31-10-12-32(13-11-31)24-15-23(33-9-8-20(17-33)30(2)3)19(14-21(24)26)16-28-29-25(27)34/h4-7,14-16,20H,8-13,17H2,1-3H3,(H3,27,29,34).
What are the key properties of [[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]methylideneamino]thiourea?
[[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]methylideneamino]thiourea has a molecular weight of 483.66 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 76572294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).