About [4,5-dimethoxy-2-(methylideneamino)phenyl]sulfanylmethanamine;2-(3-ethylsulfanylphenyl)-2-(4-methylphenoxy)acetaldehyde
[4,5-dimethoxy-2-(methylideneamino)phenyl]sulfanylmethanamine;2-(3-ethylsulfanylphenyl)-2-(4-methylphenoxy)acetaldehyde (PubChem CID 145181129) has the molecular formula C27H32N2O4S2
and a molecular weight of 512.70 g/mol. Its IUPAC name is [4,5-dimethoxy-2-(methylideneamino)phenyl]sulfanylmethanamine;2-(3-ethylsulfanylphenyl)-2-(4-methylphenoxy)acetaldehyde.
Molecular Properties
| Compound Name | [4,5-dimethoxy-2-(methylideneamino)phenyl]sulfanylmethanamine;2-(3-ethylsulfanylphenyl)-2-(4-methylphenoxy)acetaldehyde |
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| PubChem CID | 145181129 |
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| Molecular Formula | C27H32N2O4S2 |
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| Molecular Weight | 512.70 g/mol |
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| Exact Mass | 512.18 |
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| IUPAC Name | [4,5-dimethoxy-2-(methylideneamino)phenyl]sulfanylmethanamine;2-(3-ethylsulfanylphenyl)-2-(4-methylphenoxy)acetaldehyde |
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| SMILES | C=Nc1cc(OC)c(OC)cc1SCN.CCSc1cccc(C(C=O)Oc2ccc(C)cc2)c1 |
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| InChI | InChI=1S/C17H18O2S.C10H14N2O2S/c1-3-20-16-6-4-5-14(11-16)17(12-18)19-15-9-7-13(2)8-10-15;1-12-7-4-8(13-2)9(14-3)5-10(7)15-6-11/h4-12,17H,3H2,1-2H3;4-5H,1,6,11H2,2-3H3 |
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| InChIKey | GSKDFUMRRHCJOC-UHFFFAOYSA-N |
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| XLogP | 6.47 |
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| TPSA | 83.14 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 512.70 |
| LogP ≤ 5 | 6.47 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4,5-dimethoxy-2-(methylideneamino)phenyl]sulfanylmethanamine;2-(3-ethylsulfanylphenyl)-2-(4-methylphenoxy)acetaldehyde?
The IUPAC name of [4,5-dimethoxy-2-(methylideneamino)phenyl]sulfanylmethanamine;2-(3-ethylsulfanylphenyl)-2-(4-methylphenoxy)acetaldehyde (CID 145181129) is [4,5-dimethoxy-2-(methylideneamino)phenyl]sulfanylmethanamine;2-(3-ethylsulfanylphenyl)-2-(4-methylphenoxy)acetaldehyde.
What is the SMILES notation for [4,5-dimethoxy-2-(methylideneamino)phenyl]sulfanylmethanamine;2-(3-ethylsulfanylphenyl)-2-(4-methylphenoxy)acetaldehyde?
The canonical SMILES for [4,5-dimethoxy-2-(methylideneamino)phenyl]sulfanylmethanamine;2-(3-ethylsulfanylphenyl)-2-(4-methylphenoxy)acetaldehyde is C=Nc1cc(OC)c(OC)cc1SCN.CCSc1cccc(C(C=O)Oc2ccc(C)cc2)c1.
What is the InChIKey of [4,5-dimethoxy-2-(methylideneamino)phenyl]sulfanylmethanamine;2-(3-ethylsulfanylphenyl)-2-(4-methylphenoxy)acetaldehyde?
The InChIKey is GSKDFUMRRHCJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2S.C10H14N2O2S/c1-3-20-16-6-4-5-14(11-16)17(12-18)19-15-9-7-13(2)8-10-15;1-12-7-4-8(13-2)9(14-3)5-10(7)15-6-11/h4-12,17H,3H2,1-2H3;4-5H,1,6,11H2,2-3H3.
What are the key properties of [4,5-dimethoxy-2-(methylideneamino)phenyl]sulfanylmethanamine;2-(3-ethylsulfanylphenyl)-2-(4-methylphenoxy)acetaldehyde?
[4,5-dimethoxy-2-(methylideneamino)phenyl]sulfanylmethanamine;2-(3-ethylsulfanylphenyl)-2-(4-methylphenoxy)acetaldehyde has a molecular weight of 512.70 g/mol, XLogP of 6.47, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dimethoxy-2-(methylideneamino)phenyl]sulfanylmethanamine;2-(3-ethylsulfanylphenyl)-2-(4-methylphenoxy)acetaldehyde is sourced from PubChem (CID 145181129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).