About 1-amino-3-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(2,4-dichlorophenyl)-2-hydroxyethylidene]amino]thiourea
1-amino-3-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(2,4-dichlorophenyl)-2-hydroxyethylidene]amino]thiourea (PubChem CID 135499203) has the molecular formula C17H13Cl3N6O2S
and a molecular weight of 471.76 g/mol. Its IUPAC name is 1-amino-3-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(2,4-dichlorophenyl)-2-hydroxyethylidene]amino]thiourea.
Molecular Properties
| Compound Name | 1-amino-3-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(2,4-dichlorophenyl)-2-hydroxyethylidene]amino]thiourea |
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| PubChem CID | 135499203 |
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| Molecular Formula | C17H13Cl3N6O2S |
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| Molecular Weight | 471.76 g/mol |
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| Exact Mass | 469.99 |
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| IUPAC Name | 1-amino-3-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(2,4-dichlorophenyl)-2-hydroxyethylidene]amino]thiourea |
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| SMILES | NNC(=S)N/N=C(\c1nc2ccc(Cl)cc2[nH]c1=O)C(O)c1ccc(Cl)cc1Cl |
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| InChI | InChI=1S/C17H13Cl3N6O2S/c18-7-1-3-9(10(20)5-7)15(27)13(25-26-17(29)24-21)14-16(28)23-12-6-8(19)2-4-11(12)22-14/h1-6,15,27H,21H2,(H,23,28)(H2,24,26,29)/b25-13+ |
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| InChIKey | KFPLYISDELFVFF-DHRITJCHSA-N |
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| XLogP | 2.66 |
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| TPSA | 128.42 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 29 |
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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 | 471.76 |
| LogP ≤ 5 | 2.66 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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 1-amino-3-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(2,4-dichlorophenyl)-2-hydroxyethylidene]amino]thiourea?
The IUPAC name of 1-amino-3-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(2,4-dichlorophenyl)-2-hydroxyethylidene]amino]thiourea (CID 135499203) is 1-amino-3-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(2,4-dichlorophenyl)-2-hydroxyethylidene]amino]thiourea.
What is the SMILES notation for 1-amino-3-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(2,4-dichlorophenyl)-2-hydroxyethylidene]amino]thiourea?
The canonical SMILES for 1-amino-3-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(2,4-dichlorophenyl)-2-hydroxyethylidene]amino]thiourea is NNC(=S)N/N=C(\c1nc2ccc(Cl)cc2[nH]c1=O)C(O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-amino-3-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(2,4-dichlorophenyl)-2-hydroxyethylidene]amino]thiourea?
The InChIKey is KFPLYISDELFVFF-DHRITJCHSA-N. The full InChI is InChI=1S/C17H13Cl3N6O2S/c18-7-1-3-9(10(20)5-7)15(27)13(25-26-17(29)24-21)14-16(28)23-12-6-8(19)2-4-11(12)22-14/h1-6,15,27H,21H2,(H,23,28)(H2,24,26,29)/b25-13+.
What are the key properties of 1-amino-3-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(2,4-dichlorophenyl)-2-hydroxyethylidene]amino]thiourea?
1-amino-3-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(2,4-dichlorophenyl)-2-hydroxyethylidene]amino]thiourea has a molecular weight of 471.76 g/mol, XLogP of 2.66, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(2,4-dichlorophenyl)-2-hydroxyethylidene]amino]thiourea is sourced from PubChem (CID 135499203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).