2-[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide

C18H24FIN4OS — CID 111704391

IUPAC2-[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1ccc(F)cc1)NCC(C)c1ccsc1.I
InChIInChI=1S/C18H23FN4OS.HI/c1-3-20-18(21-10-13(2)14-8-9-25-12-14)22-11-17(24)23-16-6-4-15(19)5-7-16;/h4-9,12-13H,3,10-11H2,1-2H3,(H,23,24)(H2,20,21,22);1H
InChIKeyHRPVLLOAUKDEPE-UHFFFAOYSA-N
MW490.39 g/mol
LogP3.80
Rot. Bonds7

About 2-[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide

2-[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide (PubChem CID 111704391) has the molecular formula C18H24FIN4OS and a molecular weight of 490.39 g/mol. Its IUPAC name is 2-[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
PubChem CID111704391
Molecular FormulaC18H24FIN4OS
Molecular Weight490.39 g/mol
Exact Mass490.07
IUPAC Name2-[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1ccc(F)cc1)NCC(C)c1ccsc1.I
InChIInChI=1S/C18H23FN4OS.HI/c1-3-20-18(21-10-13(2)14-8-9-25-12-14)22-11-17(24)23-16-6-4-15(19)5-7-16;/h4-9,12-13H,3,10-11H2,1-2H3,(H,23,24)(H2,20,21,22);1H
InChIKeyHRPVLLOAUKDEPE-UHFFFAOYSA-N
XLogP3.80
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.39
LogP ≤ 53.80
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-[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide
CID 111988628
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111703249
2-[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111704629
2-[[ethylamino-[[2-(2-hydroxyethyl)-4-methylpentyl]amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 111715447
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111990686
2-[[ethylamino-[(2-methoxy-3,3-dimethylbutyl)amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 111711000
2-[[ethylamino-[2-(4-fluorophenoxy)propylamino]methylidene]amino]-N-phenylacetamide;hydroiodide
CID 111678331
2-[[ethylamino-(2-methylpropylamino)methylidene]amino]-N-phenylacetamide;hydroiodide
CID 111178675
2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 111939122
1-ethyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
CID 111702778
2-[[ethylamino-(prop-2-enylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide
CID 110981151
2-[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide
CID 111892785

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide (CID 111704391) is 2-[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide is CCN/C(=N\CC(=O)Nc1ccc(F)cc1)NCC(C)c1ccsc1.I.
What is the InChIKey of 2-[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide?
The InChIKey is HRPVLLOAUKDEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4OS.HI/c1-3-20-18(21-10-13(2)14-8-9-25-12-14)22-11-17(24)23-16-6-4-15(19)5-7-16;/h4-9,12-13H,3,10-11H2,1-2H3,(H,23,24)(H2,20,21,22);1H.
What are the key properties of 2-[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide?
2-[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide has a molecular weight of 490.39 g/mol, XLogP of 3.80, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 111704391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).