2-[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide

C18H23FIN5OS — CID 111311367

IUPAC2-[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
SMILESC/N=C(/NCCCSc1ccc(F)cc1)NCC(=O)Nc1cccnc1.I
InChIInChI=1S/C18H22FN5OS.HI/c1-20-18(23-13-17(25)24-15-4-2-9-21-12-15)22-10-3-11-26-16-7-5-14(19)6-8-16;/h2,4-9,12H,3,10-11,13H2,1H3,(H,24,25)(H2,20,22,23);1H
InChIKeyAISDXCMWENIWLY-UHFFFAOYSA-N
MW503.39 g/mol
LogP3.12
Rot. Bonds8

About 2-[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide

2-[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide (PubChem CID 111311367) has the molecular formula C18H23FIN5OS and a molecular weight of 503.39 g/mol. Its IUPAC name is 2-[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
PubChem CID111311367
Molecular FormulaC18H23FIN5OS
Molecular Weight503.39 g/mol
Exact Mass503.07
IUPAC Name2-[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
SMILESC/N=C(/NCCCSc1ccc(F)cc1)NCC(=O)Nc1cccnc1.I
InChIInChI=1S/C18H22FN5OS.HI/c1-20-18(23-13-17(25)24-15-4-2-9-21-12-15)22-10-3-11-26-16-7-5-14(19)6-8-16;/h2,4-9,12H,3,10-11,13H2,1H3,(H,24,25)(H2,20,22,23);1H
InChIKeyAISDXCMWENIWLY-UHFFFAOYSA-N
XLogP3.12
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.39
LogP ≤ 53.12
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-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 111310793
2-[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 111579904
2-[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 111608771
2-(4-fluorophenyl)-N-[2-[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide
CID 111310924
N-cyclohexyl-2-[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111311362
2-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-pyridin-3-ylacetamide
CID 110953442
2-[[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide
CID 111312448
2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 111231022
2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide
CID 111891253
2-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 110996258
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine
CID 111837838
2-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 111173837

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide?
The IUPAC name of 2-[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide (CID 111311367) is 2-[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide?
The canonical SMILES for 2-[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide is C/N=C(/NCCCSc1ccc(F)cc1)NCC(=O)Nc1cccnc1.I.
What is the InChIKey of 2-[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide?
The InChIKey is AISDXCMWENIWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5OS.HI/c1-20-18(23-13-17(25)24-15-4-2-9-21-12-15)22-10-3-11-26-16-7-5-14(19)6-8-16;/h2,4-9,12H,3,10-11,13H2,1H3,(H,24,25)(H2,20,22,23);1H.
What are the key properties of 2-[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide?
2-[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide has a molecular weight of 503.39 g/mol, XLogP of 3.12, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide is sourced from PubChem (CID 111311367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).