About 1-N'-[2-[[5-[(dimethylamino)methyl]-4-propan-2-ylfuran-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine
1-N'-[2-[[5-[(dimethylamino)methyl]-4-propan-2-ylfuran-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine (PubChem CID 70544882) has the molecular formula C16H28N4O3S
and a molecular weight of 356.49 g/mol. Its IUPAC name is 1-N'-[2-[[5-[(dimethylamino)methyl]-4-propan-2-ylfuran-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine.
Molecular Properties
| Compound Name | 1-N'-[2-[[5-[(dimethylamino)methyl]-4-propan-2-ylfuran-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine |
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| PubChem CID | 70544882 |
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| Molecular Formula | C16H28N4O3S |
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| Molecular Weight | 356.49 g/mol |
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| Exact Mass | 356.19 |
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| IUPAC Name | 1-N'-[2-[[5-[(dimethylamino)methyl]-4-propan-2-ylfuran-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine |
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| SMILES | CNC(=C[N+](=O)[O-])NCCSCc1cc(C(C)C)c(CN(C)C)o1 |
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| InChI | InChI=1S/C16H28N4O3S/c1-12(2)14-8-13(23-15(14)9-19(4)5)11-24-7-6-18-16(17-3)10-20(21)22/h8,10,12,17-18H,6-7,9,11H2,1-5H3 |
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| InChIKey | OEPPLINNNUOYER-UHFFFAOYSA-N |
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| XLogP | 2.58 |
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| TPSA | 83.58 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 24 |
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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 | 356.49 |
| LogP ≤ 5 | 2.58 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-N'-[2-[[5-[(dimethylamino)methyl]-4-propan-2-ylfuran-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine?
The IUPAC name of 1-N'-[2-[[5-[(dimethylamino)methyl]-4-propan-2-ylfuran-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine (CID 70544882) is 1-N'-[2-[[5-[(dimethylamino)methyl]-4-propan-2-ylfuran-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine.
What is the SMILES notation for 1-N'-[2-[[5-[(dimethylamino)methyl]-4-propan-2-ylfuran-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine?
The canonical SMILES for 1-N'-[2-[[5-[(dimethylamino)methyl]-4-propan-2-ylfuran-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine is CNC(=C[N+](=O)[O-])NCCSCc1cc(C(C)C)c(CN(C)C)o1.
What is the InChIKey of 1-N'-[2-[[5-[(dimethylamino)methyl]-4-propan-2-ylfuran-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine?
The InChIKey is OEPPLINNNUOYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O3S/c1-12(2)14-8-13(23-15(14)9-19(4)5)11-24-7-6-18-16(17-3)10-20(21)22/h8,10,12,17-18H,6-7,9,11H2,1-5H3.
What are the key properties of 1-N'-[2-[[5-[(dimethylamino)methyl]-4-propan-2-ylfuran-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine?
1-N'-[2-[[5-[(dimethylamino)methyl]-4-propan-2-ylfuran-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine has a molecular weight of 356.49 g/mol, XLogP of 2.58, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[2-[[5-[(dimethylamino)methyl]-4-propan-2-ylfuran-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine is sourced from PubChem (CID 70544882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).