2-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide

C16H27IN4OS — CID 111344294

IUPAC2-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1cccc(CC)c1)NCCSC.I
InChIInChI=1S/C16H26N4OS.HI/c1-4-13-7-6-8-14(11-13)20-15(21)12-19-16(17-5-2)18-9-10-22-3;/h6-8,11H,4-5,9-10,12H2,1-3H3,(H,20,21)(H2,17,18,19);1H
InChIKeyCFMSWERTGNRBJA-UHFFFAOYSA-N
MW450.39 g/mol
LogP2.72
Rot. Bonds8

About 2-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide

2-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide (PubChem CID 111344294) has the molecular formula C16H27IN4OS and a molecular weight of 450.39 g/mol. Its IUPAC name is 2-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
PubChem CID111344294
Molecular FormulaC16H27IN4OS
Molecular Weight450.39 g/mol
Exact Mass450.10
IUPAC Name2-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1cccc(CC)c1)NCCSC.I
InChIInChI=1S/C16H26N4OS.HI/c1-4-13-7-6-8-14(11-13)20-15(21)12-19-16(17-5-2)18-9-10-22-3;/h6-8,11H,4-5,9-10,12H2,1-3H3,(H,20,21)(H2,17,18,19);1H
InChIKeyCFMSWERTGNRBJA-UHFFFAOYSA-N
XLogP2.72
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.39
LogP ≤ 52.72
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-methylsulfanylethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide
CID 111344947
N-[3-[[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111344094
2-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
CID 111895698
2-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(3-ethylphenyl)acetamide
CID 110965772
N-[3-[[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide
CID 111346281
2-[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
CID 111665507
2-[[ethylamino-[2-(furan-2-yl)ethylamino]methylidene]amino]-N-(3-ethylphenyl)acetamide
CID 111354256
2-[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]-N-(3-ethylphenyl)acetamide
CID 110972239
N-[3-[[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111345265
2-[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N-phenylacetamide
CID 111358334
2-[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide
CID 111985793
2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
CID 109495672

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide (CID 111344294) is 2-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide is CCN/C(=N\CC(=O)Nc1cccc(CC)c1)NCCSC.I.
What is the InChIKey of 2-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide?
The InChIKey is CFMSWERTGNRBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4OS.HI/c1-4-13-7-6-8-14(11-13)20-15(21)12-19-16(17-5-2)18-9-10-22-3;/h6-8,11H,4-5,9-10,12H2,1-3H3,(H,20,21)(H2,17,18,19);1H.
What are the key properties of 2-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide?
2-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide has a molecular weight of 450.39 g/mol, XLogP of 2.72, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide is sourced from PubChem (CID 111344294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).