2-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide

C21H29IN4OS — CID 111373338

IUPAC2-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NCCc1ccccc1)NCCSc1ccccc1.I
InChIInChI=1S/C21H28N4OS.HI/c1-2-22-21(24-15-16-27-19-11-7-4-8-12-19)25-17-20(26)23-14-13-18-9-5-3-6-10-18;/h3-12H,2,13-17H2,1H3,(H,23,26)(H2,22,24,25);1H
InChIKeyBXTANZQTGNTUMJ-UHFFFAOYSA-N
MW512.46 g/mol
LogP3.31
Rot. Bonds10

About 2-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide

2-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide (PubChem CID 111373338) has the molecular formula C21H29IN4OS and a molecular weight of 512.46 g/mol. Its IUPAC name is 2-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
PubChem CID111373338
Molecular FormulaC21H29IN4OS
Molecular Weight512.46 g/mol
Exact Mass512.11
IUPAC Name2-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NCCc1ccccc1)NCCSc1ccccc1.I
InChIInChI=1S/C21H28N4OS.HI/c1-2-22-21(24-15-16-27-19-11-7-4-8-12-19)25-17-20(26)23-14-13-18-9-5-3-6-10-18;/h3-12H,2,13-17H2,1H3,(H,23,26)(H2,22,24,25);1H
InChIKeyBXTANZQTGNTUMJ-UHFFFAOYSA-N
XLogP3.31
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.46
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111373339
2-[bis(ethylamino)methylideneamino]-N-(2-phenylethyl)acetamide
CID 110930238
2-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111362450
2-[[ethylamino-(2-ethylbutylamino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111890978
2-[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111610337
2-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111239439
2-[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111410584
2-[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111693912
2-[[ethylamino-(3-phenylpropylamino)methylidene]amino]-N-propylacetamide
CID 111199790
2-[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]-N-propylacetamide
CID 111372251
2-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111372769
2-[[ethylamino-[(3-hydroxy-2-phenylpropyl)amino]methylidene]amino]-N-(2-phenylethyl)acetamide
CID 109410353

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide?
The IUPAC name of 2-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide (CID 111373338) is 2-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide is CCN/C(=N\CC(=O)NCCc1ccccc1)NCCSc1ccccc1.I.
What is the InChIKey of 2-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide?
The InChIKey is BXTANZQTGNTUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4OS.HI/c1-2-22-21(24-15-16-27-19-11-7-4-8-12-19)25-17-20(26)23-14-13-18-9-5-3-6-10-18;/h3-12H,2,13-17H2,1H3,(H,23,26)(H2,22,24,25);1H.
What are the key properties of 2-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide?
2-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide has a molecular weight of 512.46 g/mol, XLogP of 3.31, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide is sourced from PubChem (CID 111373338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).