2-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide

C17H23IN4OS — CID 111090952

IUPAC2-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
SMILESI.N/C(=N\CC(=O)NCCc1ccccc1)NCCc1cccs1
InChIInChI=1S/C17H22N4OS.HI/c18-17(20-11-9-15-7-4-12-23-15)21-13-16(22)19-10-8-14-5-2-1-3-6-14;/h1-7,12H,8-11,13H2,(H,19,22)(H3,18,20,21);1H
InChIKeyVJMMUYWVAOLCOW-UHFFFAOYSA-N
MW458.37 g/mol
LogP2.17
Rot. Bonds8

About 2-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide

2-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide (PubChem CID 111090952) has the molecular formula C17H23IN4OS and a molecular weight of 458.37 g/mol. Its IUPAC name is 2-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
PubChem CID111090952
Molecular FormulaC17H23IN4OS
Molecular Weight458.37 g/mol
Exact Mass458.06
IUPAC Name2-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
SMILESI.N/C(=N\CC(=O)NCCc1ccccc1)NCCc1cccs1
InChIInChI=1S/C17H22N4OS.HI/c18-17(20-11-9-15-7-4-12-23-15)21-13-16(22)19-10-8-14-5-2-1-3-6-14;/h1-7,12H,8-11,13H2,(H,19,22)(H3,18,20,21);1H
InChIKeyVJMMUYWVAOLCOW-UHFFFAOYSA-N
XLogP2.17
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.37
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]-N-phenylacetamide;hydroiodide
CID 111073642
2-(3-phenylpropyl)-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111024901
2-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 111089306
2-[[amino-(2-phenylethylamino)methylidene]amino]-N-phenylacetamide
CID 111073617
2-(2-oxo-2-pyrrolidin-1-ylethyl)-1-(2-thiophen-2-ylethyl)guanidine
CID 111040264
2-[[amino-(2-methylprop-2-enylamino)methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111090997
2-[3-[benzyl(methyl)amino]butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111600359
2-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide
CID 111073745
2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111911568
(2S)-2-amino-4-phenyl-N-(2-thiophen-2-ylethyl)butanamide
CID 104983787
2-butyl-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111023170
2-[[amino-(4-ethylanilino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111090956

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide?
The IUPAC name of 2-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide (CID 111090952) is 2-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide is I.N/C(=N\CC(=O)NCCc1ccccc1)NCCc1cccs1.
What is the InChIKey of 2-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide?
The InChIKey is VJMMUYWVAOLCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS.HI/c18-17(20-11-9-15-7-4-12-23-15)21-13-16(22)19-10-8-14-5-2-1-3-6-14;/h1-7,12H,8-11,13H2,(H,19,22)(H3,18,20,21);1H.
What are the key properties of 2-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide?
2-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide has a molecular weight of 458.37 g/mol, XLogP of 2.17, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide is sourced from PubChem (CID 111090952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).