About ethane;2-(ethylamino)-4-phenylbenzenethiol;2-[2-(2-methylphenyl)ethylamino]-4-phenylbenzenethiol;1,2-xylene
ethane;2-(ethylamino)-4-phenylbenzenethiol;2-[2-(2-methylphenyl)ethylamino]-4-phenylbenzenethiol;1,2-xylene (PubChem CID 145064360) has the molecular formula C45H52N2S2
and a molecular weight of 685.06 g/mol. Its IUPAC name is ethane;2-(ethylamino)-4-phenylbenzenethiol;2-[2-(2-methylphenyl)ethylamino]-4-phenylbenzenethiol;1,2-xylene.
Molecular Properties
| Compound Name | ethane;2-(ethylamino)-4-phenylbenzenethiol;2-[2-(2-methylphenyl)ethylamino]-4-phenylbenzenethiol;1,2-xylene |
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| PubChem CID | 145064360 |
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| Molecular Formula | C45H52N2S2 |
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| Molecular Weight | 685.06 g/mol |
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| Exact Mass | 684.36 |
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| IUPAC Name | ethane;2-(ethylamino)-4-phenylbenzenethiol;2-[2-(2-methylphenyl)ethylamino]-4-phenylbenzenethiol;1,2-xylene |
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| SMILES | CC.CCNc1cc(-c2ccccc2)ccc1S.Cc1ccccc1C.Cc1ccccc1CCNc1cc(-c2ccccc2)ccc1S |
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| InChI | InChI=1S/C21H21NS.C14H15NS.C8H10.C2H6/c1-16-7-5-6-8-17(16)13-14-22-20-15-19(11-12-21(20)23)18-9-3-2-4-10-18;1-2-15-13-10-12(8-9-14(13)16)11-6-4-3-5-7-11;1-7-5-3-4-6-8(7)2;1-2/h2-12,15,22-23H,13-14H2,1H3;3-10,15-16H,2H2,1H3;3-6H,1-2H3;1-2H3 |
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| InChIKey | OCEKQKSDJXAEPK-UHFFFAOYSA-N |
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| XLogP | 13.01 |
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| TPSA | 24.06 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 49 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 685.06 |
| LogP ≤ 5 | 13.01 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethane;2-(ethylamino)-4-phenylbenzenethiol;2-[2-(2-methylphenyl)ethylamino]-4-phenylbenzenethiol;1,2-xylene?
The IUPAC name of ethane;2-(ethylamino)-4-phenylbenzenethiol;2-[2-(2-methylphenyl)ethylamino]-4-phenylbenzenethiol;1,2-xylene (CID 145064360) is ethane;2-(ethylamino)-4-phenylbenzenethiol;2-[2-(2-methylphenyl)ethylamino]-4-phenylbenzenethiol;1,2-xylene.
What is the SMILES notation for ethane;2-(ethylamino)-4-phenylbenzenethiol;2-[2-(2-methylphenyl)ethylamino]-4-phenylbenzenethiol;1,2-xylene?
The canonical SMILES for ethane;2-(ethylamino)-4-phenylbenzenethiol;2-[2-(2-methylphenyl)ethylamino]-4-phenylbenzenethiol;1,2-xylene is CC.CCNc1cc(-c2ccccc2)ccc1S.Cc1ccccc1C.Cc1ccccc1CCNc1cc(-c2ccccc2)ccc1S.
What is the InChIKey of ethane;2-(ethylamino)-4-phenylbenzenethiol;2-[2-(2-methylphenyl)ethylamino]-4-phenylbenzenethiol;1,2-xylene?
The InChIKey is OCEKQKSDJXAEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NS.C14H15NS.C8H10.C2H6/c1-16-7-5-6-8-17(16)13-14-22-20-15-19(11-12-21(20)23)18-9-3-2-4-10-18;1-2-15-13-10-12(8-9-14(13)16)11-6-4-3-5-7-11;1-7-5-3-4-6-8(7)2;1-2/h2-12,15,22-23H,13-14H2,1H3;3-10,15-16H,2H2,1H3;3-6H,1-2H3;1-2H3.
What are the key properties of ethane;2-(ethylamino)-4-phenylbenzenethiol;2-[2-(2-methylphenyl)ethylamino]-4-phenylbenzenethiol;1,2-xylene?
ethane;2-(ethylamino)-4-phenylbenzenethiol;2-[2-(2-methylphenyl)ethylamino]-4-phenylbenzenethiol;1,2-xylene has a molecular weight of 685.06 g/mol, XLogP of 13.01, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(ethylamino)-4-phenylbenzenethiol;2-[2-(2-methylphenyl)ethylamino]-4-phenylbenzenethiol;1,2-xylene is sourced from PubChem (CID 145064360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).