About 2-amino-1-(2-ethylsulfanylethoxy)guanidine;1-(2-ethylsulfanylethoxy)-2-[(E)-(2-methylphenyl)methylideneamino]guanidine;2-methylbenzaldehyde
2-amino-1-(2-ethylsulfanylethoxy)guanidine;1-(2-ethylsulfanylethoxy)-2-[(E)-(2-methylphenyl)methylideneamino]guanidine;2-methylbenzaldehyde (PubChem CID 172984511) has the molecular formula C26H42N8O3S2
and a molecular weight of 578.81 g/mol. Its IUPAC name is 2-amino-1-(2-ethylsulfanylethoxy)guanidine;1-(2-ethylsulfanylethoxy)-2-[(E)-(2-methylphenyl)methylideneamino]guanidine;2-methylbenzaldehyde.
Molecular Properties
| Compound Name | 2-amino-1-(2-ethylsulfanylethoxy)guanidine;1-(2-ethylsulfanylethoxy)-2-[(E)-(2-methylphenyl)methylideneamino]guanidine;2-methylbenzaldehyde |
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| PubChem CID | 172984511 |
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| Molecular Formula | C26H42N8O3S2 |
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| Molecular Weight | 578.81 g/mol |
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| Exact Mass | 578.28 |
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| IUPAC Name | 2-amino-1-(2-ethylsulfanylethoxy)guanidine;1-(2-ethylsulfanylethoxy)-2-[(E)-(2-methylphenyl)methylideneamino]guanidine;2-methylbenzaldehyde |
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| SMILES | CCSCCONC(N)=N/N=C/c1ccccc1C.CCSCCONC(N)=NN.Cc1ccccc1C=O |
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| InChI | InChI=1S/C13H20N4OS.C8H8O.C5H14N4OS/c1-3-19-9-8-18-17-13(14)16-15-10-12-7-5-4-6-11(12)2;1-7-4-2-3-5-8(7)6-9;1-2-11-4-3-10-9-5(6)8-7/h4-7,10H,3,8-9H2,1-2H3,(H3,14,16,17);2-6H,1H3;2-4,7H2,1H3,(H3,6,8,9)/b15-10+;; |
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| InChIKey | HHSSEWIGIYVMCQ-OVWKBUNZSA-N |
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| XLogP | 3.17 |
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| TPSA | 174.73 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 578.81 |
| LogP ≤ 5 | 3.17 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-amino-1-(2-ethylsulfanylethoxy)guanidine;1-(2-ethylsulfanylethoxy)-2-[(E)-(2-methylphenyl)methylideneamino]guanidine;2-methylbenzaldehyde?
The IUPAC name of 2-amino-1-(2-ethylsulfanylethoxy)guanidine;1-(2-ethylsulfanylethoxy)-2-[(E)-(2-methylphenyl)methylideneamino]guanidine;2-methylbenzaldehyde (CID 172984511) is 2-amino-1-(2-ethylsulfanylethoxy)guanidine;1-(2-ethylsulfanylethoxy)-2-[(E)-(2-methylphenyl)methylideneamino]guanidine;2-methylbenzaldehyde.
What is the SMILES notation for 2-amino-1-(2-ethylsulfanylethoxy)guanidine;1-(2-ethylsulfanylethoxy)-2-[(E)-(2-methylphenyl)methylideneamino]guanidine;2-methylbenzaldehyde?
The canonical SMILES for 2-amino-1-(2-ethylsulfanylethoxy)guanidine;1-(2-ethylsulfanylethoxy)-2-[(E)-(2-methylphenyl)methylideneamino]guanidine;2-methylbenzaldehyde is CCSCCONC(N)=N/N=C/c1ccccc1C.CCSCCONC(N)=NN.Cc1ccccc1C=O.
What is the InChIKey of 2-amino-1-(2-ethylsulfanylethoxy)guanidine;1-(2-ethylsulfanylethoxy)-2-[(E)-(2-methylphenyl)methylideneamino]guanidine;2-methylbenzaldehyde?
The InChIKey is HHSSEWIGIYVMCQ-OVWKBUNZSA-N. The full InChI is InChI=1S/C13H20N4OS.C8H8O.C5H14N4OS/c1-3-19-9-8-18-17-13(14)16-15-10-12-7-5-4-6-11(12)2;1-7-4-2-3-5-8(7)6-9;1-2-11-4-3-10-9-5(6)8-7/h4-7,10H,3,8-9H2,1-2H3,(H3,14,16,17);2-6H,1H3;2-4,7H2,1H3,(H3,6,8,9)/b15-10+;;.
What are the key properties of 2-amino-1-(2-ethylsulfanylethoxy)guanidine;1-(2-ethylsulfanylethoxy)-2-[(E)-(2-methylphenyl)methylideneamino]guanidine;2-methylbenzaldehyde?
2-amino-1-(2-ethylsulfanylethoxy)guanidine;1-(2-ethylsulfanylethoxy)-2-[(E)-(2-methylphenyl)methylideneamino]guanidine;2-methylbenzaldehyde has a molecular weight of 578.81 g/mol, XLogP of 3.17, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(2-ethylsulfanylethoxy)guanidine;1-(2-ethylsulfanylethoxy)-2-[(E)-(2-methylphenyl)methylideneamino]guanidine;2-methylbenzaldehyde is sourced from PubChem (CID 172984511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).