About N-(sulfanylidenemethylidene)carbamoyl bromide
N-(sulfanylidenemethylidene)carbamoyl bromide (PubChem CID 12681106) has the molecular formula C2BrNOS
and a molecular weight of 166.00 g/mol. Its IUPAC name is N-(sulfanylidenemethylidene)carbamoyl bromide.
Molecular Properties
| Compound Name | N-(sulfanylidenemethylidene)carbamoyl bromide |
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| PubChem CID | 12681106 |
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| Molecular Formula | C2BrNOS |
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| Molecular Weight | 166.00 g/mol |
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| Exact Mass | 164.89 |
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| IUPAC Name | N-(sulfanylidenemethylidene)carbamoyl bromide |
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| SMILES | O=C(Br)N=C=S |
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| InChI | InChI=1S/C2BrNOS/c3-2(5)4-1-6 |
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| InChIKey | WTWGAMGRBQKLAB-UHFFFAOYSA-N |
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| XLogP | 1.60 |
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| TPSA | 29.43 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | |
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| Heavy Atoms | 6 |
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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 | 166.00 |
| LogP ≤ 5 | 1.60 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(sulfanylidenemethylidene)carbamoyl bromide?
The IUPAC name of N-(sulfanylidenemethylidene)carbamoyl bromide (CID 12681106) is N-(sulfanylidenemethylidene)carbamoyl bromide.
What is the SMILES notation for N-(sulfanylidenemethylidene)carbamoyl bromide?
The canonical SMILES for N-(sulfanylidenemethylidene)carbamoyl bromide is O=C(Br)N=C=S.
What is the InChIKey of N-(sulfanylidenemethylidene)carbamoyl bromide?
The InChIKey is WTWGAMGRBQKLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C2BrNOS/c3-2(5)4-1-6.
What are the key properties of N-(sulfanylidenemethylidene)carbamoyl bromide?
N-(sulfanylidenemethylidene)carbamoyl bromide has a molecular weight of 166.00 g/mol, XLogP of 1.60, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(sulfanylidenemethylidene)carbamoyl bromide is sourced from PubChem (CID 12681106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).