About tert-butyl(2-isothiocyanatopropan-2-yl)diazene
tert-butyl(2-isothiocyanatopropan-2-yl)diazene (PubChem CID 21431205) has the molecular formula C8H15N3S
and a molecular weight of 185.30 g/mol. Its IUPAC name is tert-butyl(2-isothiocyanatopropan-2-yl)diazene.
Molecular Properties
| Compound Name | tert-butyl(2-isothiocyanatopropan-2-yl)diazene |
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| PubChem CID | 21431205 |
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| Molecular Formula | C8H15N3S |
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| Molecular Weight | 185.30 g/mol |
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| Exact Mass | 185.10 |
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| IUPAC Name | tert-butyl(2-isothiocyanatopropan-2-yl)diazene |
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| SMILES | CC(C)(C)/N=N/C(C)(C)N=C=S |
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| InChI | InChI=1S/C8H15N3S/c1-7(2,3)10-11-8(4,5)9-6-12/h1-5H3/b11-10+ |
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| InChIKey | ZSXBYQIIMCGJCE-ZHACJKMWSA-N |
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| XLogP | 3.08 |
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| TPSA | 37.08 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 12 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 185.30 |
| LogP ≤ 5 | 3.08 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl(2-isothiocyanatopropan-2-yl)diazene?
The IUPAC name of tert-butyl(2-isothiocyanatopropan-2-yl)diazene (CID 21431205) is tert-butyl(2-isothiocyanatopropan-2-yl)diazene.
What is the SMILES notation for tert-butyl(2-isothiocyanatopropan-2-yl)diazene?
The canonical SMILES for tert-butyl(2-isothiocyanatopropan-2-yl)diazene is CC(C)(C)/N=N/C(C)(C)N=C=S.
What is the InChIKey of tert-butyl(2-isothiocyanatopropan-2-yl)diazene?
The InChIKey is ZSXBYQIIMCGJCE-ZHACJKMWSA-N. The full InChI is InChI=1S/C8H15N3S/c1-7(2,3)10-11-8(4,5)9-6-12/h1-5H3/b11-10+.
What are the key properties of tert-butyl(2-isothiocyanatopropan-2-yl)diazene?
tert-butyl(2-isothiocyanatopropan-2-yl)diazene has a molecular weight of 185.30 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl(2-isothiocyanatopropan-2-yl)diazene is sourced from PubChem (CID 21431205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).