About [[4-[4-(4-chlorophenyl)piperazin-1-yl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]thiourea
[[4-[4-(4-chlorophenyl)piperazin-1-yl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]thiourea (PubChem CID 91504424) has the molecular formula C24H31ClFN7S
and a molecular weight of 504.08 g/mol. Its IUPAC name is [[4-[4-(4-chlorophenyl)piperazin-1-yl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]thiourea.
Molecular Properties
| Compound Name | [[4-[4-(4-chlorophenyl)piperazin-1-yl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]thiourea |
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| PubChem CID | 91504424 |
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| Molecular Formula | C24H31ClFN7S |
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| Molecular Weight | 504.08 g/mol |
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| Exact Mass | 503.20 |
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| IUPAC Name | [[4-[4-(4-chlorophenyl)piperazin-1-yl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]thiourea |
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| SMILES | CN(C)[C@@H]1CCN(c2cc(N3CCN(c4ccc(Cl)cc4)CC3)c(F)cc2C=NNC(N)=S)C1 |
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| InChI | InChI=1S/C24H31ClFN7S/c1-30(2)20-7-8-33(16-20)22-14-23(21(26)13-17(22)15-28-29-24(27)34)32-11-9-31(10-12-32)19-5-3-18(25)4-6-19/h3-6,13-15,20H,7-12,16H2,1-2H3,(H3,27,29,34)/t20-/m1/s1 |
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| InChIKey | MPLJSJHHSBCMHX-HXUWFJFHSA-N |
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| XLogP | 3.11 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 504.08 |
| LogP ≤ 5 | 3.11 |
| 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 [[4-[4-(4-chlorophenyl)piperazin-1-yl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]thiourea?
The IUPAC name of [[4-[4-(4-chlorophenyl)piperazin-1-yl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]thiourea (CID 91504424) is [[4-[4-(4-chlorophenyl)piperazin-1-yl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]thiourea.
What is the SMILES notation for [[4-[4-(4-chlorophenyl)piperazin-1-yl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]thiourea?
The canonical SMILES for [[4-[4-(4-chlorophenyl)piperazin-1-yl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]thiourea is CN(C)[C@@H]1CCN(c2cc(N3CCN(c4ccc(Cl)cc4)CC3)c(F)cc2C=NNC(N)=S)C1.
What is the InChIKey of [[4-[4-(4-chlorophenyl)piperazin-1-yl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]thiourea?
The InChIKey is MPLJSJHHSBCMHX-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H31ClFN7S/c1-30(2)20-7-8-33(16-20)22-14-23(21(26)13-17(22)15-28-29-24(27)34)32-11-9-31(10-12-32)19-5-3-18(25)4-6-19/h3-6,13-15,20H,7-12,16H2,1-2H3,(H3,27,29,34)/t20-/m1/s1.
What are the key properties of [[4-[4-(4-chlorophenyl)piperazin-1-yl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]thiourea?
[[4-[4-(4-chlorophenyl)piperazin-1-yl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]thiourea has a molecular weight of 504.08 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[4-(4-chlorophenyl)piperazin-1-yl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]thiourea is sourced from PubChem (CID 91504424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).