About N-heptyl-1,3,4-thiadiazol-2-amine
N-heptyl-1,3,4-thiadiazol-2-amine (PubChem CID 12999908) has the molecular formula C9H17N3S
and a molecular weight of 199.32 g/mol. Its IUPAC name is N-heptyl-1,3,4-thiadiazol-2-amine.
Molecular Properties
| Compound Name | N-heptyl-1,3,4-thiadiazol-2-amine |
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| PubChem CID | 12999908 |
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| Molecular Formula | C9H17N3S |
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| Molecular Weight | 199.32 g/mol |
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| Exact Mass | 199.11 |
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| IUPAC Name | N-heptyl-1,3,4-thiadiazol-2-amine |
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| SMILES | CCCCCCCNc1nncs1 |
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| InChI | InChI=1S/C9H17N3S/c1-2-3-4-5-6-7-10-9-12-11-8-13-9/h8H,2-7H2,1H3,(H,10,12) |
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| InChIKey | NMGDTGAGLIJBPG-UHFFFAOYSA-N |
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| XLogP | 2.92 |
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| TPSA | 37.81 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 13 |
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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 | 199.32 |
| LogP ≤ 5 | 2.92 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-heptyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-heptyl-1,3,4-thiadiazol-2-amine (CID 12999908) is N-heptyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-heptyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-heptyl-1,3,4-thiadiazol-2-amine is CCCCCCCNc1nncs1.
What is the InChIKey of N-heptyl-1,3,4-thiadiazol-2-amine?
The InChIKey is NMGDTGAGLIJBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3S/c1-2-3-4-5-6-7-10-9-12-11-8-13-9/h8H,2-7H2,1H3,(H,10,12).
What are the key properties of N-heptyl-1,3,4-thiadiazol-2-amine?
N-heptyl-1,3,4-thiadiazol-2-amine has a molecular weight of 199.32 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 12999908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).