2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]-N-pyridin-3-ylacetamide;hydroiodide

C19H25FIN5OS — CID 111310793

IUPAC2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]-N-pyridin-3-ylacetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1cccnc1)NCCCSc1ccc(F)cc1.I
InChIInChI=1S/C19H24FN5OS.HI/c1-2-22-19(24-14-18(26)25-16-5-3-10-21-13-16)23-11-4-12-27-17-8-6-15(20)7-9-17;/h3,5-10,13H,2,4,11-12,14H2,1H3,(H,25,26)(H2,22,23,24);1H
InChIKeyQRLUYUNWBMRNCA-UHFFFAOYSA-N
MW517.41 g/mol
LogP3.51
Rot. Bonds9

About 2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]-N-pyridin-3-ylacetamide;hydroiodide

2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]-N-pyridin-3-ylacetamide;hydroiodide (PubChem CID 111310793) has the molecular formula C19H25FIN5OS and a molecular weight of 517.41 g/mol. Its IUPAC name is 2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]-N-pyridin-3-ylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]-N-pyridin-3-ylacetamide;hydroiodide
PubChem CID111310793
Molecular FormulaC19H25FIN5OS
Molecular Weight517.41 g/mol
Exact Mass517.08
IUPAC Name2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]-N-pyridin-3-ylacetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1cccnc1)NCCCSc1ccc(F)cc1.I
InChIInChI=1S/C19H24FN5OS.HI/c1-2-22-19(24-14-18(26)25-16-5-3-10-21-13-16)23-11-4-12-27-17-8-6-15(20)7-9-17;/h3,5-10,13H,2,4,11-12,14H2,1H3,(H,25,26)(H2,22,23,24);1H
InChIKeyQRLUYUNWBMRNCA-UHFFFAOYSA-N
XLogP3.51
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.41
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 111311367
2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111311567
N-cyclopropyl-2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]acetamide
CID 111311472
2-[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-pyridin-3-ylacetamide
CID 111889163
2-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 111191237
2-[[ethylamino-(propan-2-ylamino)methylidene]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 111127008
2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 111231022
2-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]-N-pyridin-3-ylacetamide
CID 111276475
2-[[ethylamino-(prop-2-enylamino)methylidene]amino]-N-pyridin-3-ylacetamide
CID 110981371
2-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N-pyridin-3-ylacetamide
CID 111196132
2-[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-pyridin-3-ylacetamide
CID 111648744
2-[[ethylamino-(3-indol-1-ylpropylamino)methylidene]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 111341312

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]-N-pyridin-3-ylacetamide;hydroiodide?
The IUPAC name of 2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]-N-pyridin-3-ylacetamide;hydroiodide (CID 111310793) is 2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]-N-pyridin-3-ylacetamide;hydroiodide.
What is the SMILES notation for 2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]-N-pyridin-3-ylacetamide;hydroiodide?
The canonical SMILES for 2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]-N-pyridin-3-ylacetamide;hydroiodide is CCN/C(=N\CC(=O)Nc1cccnc1)NCCCSc1ccc(F)cc1.I.
What is the InChIKey of 2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]-N-pyridin-3-ylacetamide;hydroiodide?
The InChIKey is QRLUYUNWBMRNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN5OS.HI/c1-2-22-19(24-14-18(26)25-16-5-3-10-21-13-16)23-11-4-12-27-17-8-6-15(20)7-9-17;/h3,5-10,13H,2,4,11-12,14H2,1H3,(H,25,26)(H2,22,23,24);1H.
What are the key properties of 2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]-N-pyridin-3-ylacetamide;hydroiodide?
2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]-N-pyridin-3-ylacetamide;hydroiodide has a molecular weight of 517.41 g/mol, XLogP of 3.51, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]-N-pyridin-3-ylacetamide;hydroiodide is sourced from PubChem (CID 111310793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).