About 2-(1,4-thiazepan-4-yl)ethanethioamide
2-(1,4-thiazepan-4-yl)ethanethioamide (PubChem CID 61419394) has the molecular formula C7H14N2S2
and a molecular weight of 190.34 g/mol. Its IUPAC name is 2-(1,4-thiazepan-4-yl)ethanethioamide.
Molecular Properties
| Compound Name | 2-(1,4-thiazepan-4-yl)ethanethioamide |
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| PubChem CID | 61419394 |
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| Molecular Formula | C7H14N2S2 |
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| Molecular Weight | 190.34 g/mol |
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| Exact Mass | 190.06 |
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| IUPAC Name | 2-(1,4-thiazepan-4-yl)ethanethioamide |
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| SMILES | NC(=S)CN1CCCSCC1 |
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| InChI | InChI=1S/C7H14N2S2/c8-7(10)6-9-2-1-4-11-5-3-9/h1-6H2,(H2,8,10) |
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| InChIKey | LWGSAPNHDMVKKA-UHFFFAOYSA-N |
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| XLogP | 0.71 |
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| TPSA | 29.26 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 11 |
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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 | 190.34 |
| LogP ≤ 5 | 0.71 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(1,4-thiazepan-4-yl)ethanethioamide?
The IUPAC name of 2-(1,4-thiazepan-4-yl)ethanethioamide (CID 61419394) is 2-(1,4-thiazepan-4-yl)ethanethioamide.
What is the SMILES notation for 2-(1,4-thiazepan-4-yl)ethanethioamide?
The canonical SMILES for 2-(1,4-thiazepan-4-yl)ethanethioamide is NC(=S)CN1CCCSCC1.
What is the InChIKey of 2-(1,4-thiazepan-4-yl)ethanethioamide?
The InChIKey is LWGSAPNHDMVKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2S2/c8-7(10)6-9-2-1-4-11-5-3-9/h1-6H2,(H2,8,10).
What are the key properties of 2-(1,4-thiazepan-4-yl)ethanethioamide?
2-(1,4-thiazepan-4-yl)ethanethioamide has a molecular weight of 190.34 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-thiazepan-4-yl)ethanethioamide is sourced from PubChem (CID 61419394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).