About N-[2-[benzoylcarbamothioyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]carbamothioyl]benzamide
N-[2-[benzoylcarbamothioyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]carbamothioyl]benzamide (PubChem CID 25146546) has the molecular formula C32H30N4O4S2
and a molecular weight of 598.75 g/mol. Its IUPAC name is N-[2-[benzoylcarbamothioyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]carbamothioyl]benzamide.
Molecular Properties
| Compound Name | N-[2-[benzoylcarbamothioyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]carbamothioyl]benzamide |
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| PubChem CID | 25146546 |
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| Molecular Formula | C32H30N4O4S2 |
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| Molecular Weight | 598.75 g/mol |
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| Exact Mass | 598.17 |
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| IUPAC Name | N-[2-[benzoylcarbamothioyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]carbamothioyl]benzamide |
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| SMILES | O=C(NC(=S)N(CCN(Cc1ccccc1O)C(=S)NC(=O)c1ccccc1)Cc1ccccc1O)c1ccccc1 |
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| InChI | InChI=1S/C32H30N4O4S2/c37-27-17-9-7-15-25(27)21-35(31(41)33-29(39)23-11-3-1-4-12-23)19-20-36(22-26-16-8-10-18-28(26)38)32(42)34-30(40)24-13-5-2-6-14-24/h1-18,37-38H,19-22H2,(H,33,39,41)(H,34,40,42) |
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| InChIKey | UCZHGASAYIBRDT-UHFFFAOYSA-N |
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| XLogP | 4.83 |
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| TPSA | 105.14 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 598.75 |
| LogP ≤ 5 | 4.83 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[benzoylcarbamothioyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]carbamothioyl]benzamide?
The IUPAC name of N-[2-[benzoylcarbamothioyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]carbamothioyl]benzamide (CID 25146546) is N-[2-[benzoylcarbamothioyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]carbamothioyl]benzamide.
What is the SMILES notation for N-[2-[benzoylcarbamothioyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]carbamothioyl]benzamide?
The canonical SMILES for N-[2-[benzoylcarbamothioyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]carbamothioyl]benzamide is O=C(NC(=S)N(CCN(Cc1ccccc1O)C(=S)NC(=O)c1ccccc1)Cc1ccccc1O)c1ccccc1.
What is the InChIKey of N-[2-[benzoylcarbamothioyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]carbamothioyl]benzamide?
The InChIKey is UCZHGASAYIBRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O4S2/c37-27-17-9-7-15-25(27)21-35(31(41)33-29(39)23-11-3-1-4-12-23)19-20-36(22-26-16-8-10-18-28(26)38)32(42)34-30(40)24-13-5-2-6-14-24/h1-18,37-38H,19-22H2,(H,33,39,41)(H,34,40,42).
What are the key properties of N-[2-[benzoylcarbamothioyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]carbamothioyl]benzamide?
N-[2-[benzoylcarbamothioyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]carbamothioyl]benzamide has a molecular weight of 598.75 g/mol, XLogP of 4.83, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzoylcarbamothioyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]carbamothioyl]benzamide is sourced from PubChem (CID 25146546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).