1-(4-fluorophenyl)-4-pyridin-4-ylsulfanylbutan-1-amine

C15H17FN2S — CID 15181337

IUPAC1-(4-fluorophenyl)-4-pyridin-4-ylsulfanylbutan-1-amine
SMILESNC(CCCSc1ccncc1)c1ccc(F)cc1
InChIInChI=1S/C15H17FN2S/c16-13-5-3-12(4-6-13)15(17)2-1-11-19-14-7-9-18-10-8-14/h3-10,15H,1-2,11,17H2
InChIKeyPAENZDJQVWBVOG-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.79
Rot. Bonds6

About 1-(4-fluorophenyl)-4-pyridin-4-ylsulfanylbutan-1-amine

1-(4-fluorophenyl)-4-pyridin-4-ylsulfanylbutan-1-amine (PubChem CID 15181337) has the molecular formula C15H17FN2S and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-pyridin-4-ylsulfanylbutan-1-amine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-pyridin-4-ylsulfanylbutan-1-amine
PubChem CID15181337
Molecular FormulaC15H17FN2S
Molecular Weight276.38 g/mol
Exact Mass276.11
IUPAC Name1-(4-fluorophenyl)-4-pyridin-4-ylsulfanylbutan-1-amine
SMILESNC(CCCSc1ccncc1)c1ccc(F)cc1
InChIInChI=1S/C15H17FN2S/c16-13-5-3-12(4-6-13)15(17)2-1-11-19-14-7-9-18-10-8-14/h3-10,15H,1-2,11,17H2
InChIKeyPAENZDJQVWBVOG-UHFFFAOYSA-N
XLogP3.79
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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(5-Pyrid-3-ylthien-2-YL)methylamine
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Pyridine, 2-(4-trifluoromethylbenzylthio)-
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2-{2-[(4-Fluorophenyl)sulfanyl]ethyl}pyridine
CID 761521
4-(2-(Phenylthio)ethyl)pyridine
CID 88779
4-(2-(Benzylthio)ethyl)pyridine
CID 210230
2-{[(2E)-3-phenylprop-2-en-1-yl]sulfanyl}pyridine
CID 5713317
4-Benzylsulfanylpyridine-3-sulfonamide
CID 901953
3-[2-(4-Tert-butylphenyl)sulfanylethyl]pyridine
CID 912284
N-(4-phenylbutan-2-yl)-2-pyridin-2-ylsulfanylacetamide
CID 5060029
(2E)-N-methyl-2-(2-phenylsulfanylethylidene)-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 9907327

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-pyridin-4-ylsulfanylbutan-1-amine?
The IUPAC name of 1-(4-fluorophenyl)-4-pyridin-4-ylsulfanylbutan-1-amine (CID 15181337) is 1-(4-fluorophenyl)-4-pyridin-4-ylsulfanylbutan-1-amine.
What is the SMILES notation for 1-(4-fluorophenyl)-4-pyridin-4-ylsulfanylbutan-1-amine?
The canonical SMILES for 1-(4-fluorophenyl)-4-pyridin-4-ylsulfanylbutan-1-amine is NC(CCCSc1ccncc1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-pyridin-4-ylsulfanylbutan-1-amine?
The InChIKey is PAENZDJQVWBVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2S/c16-13-5-3-12(4-6-13)15(17)2-1-11-19-14-7-9-18-10-8-14/h3-10,15H,1-2,11,17H2.
What are the key properties of 1-(4-fluorophenyl)-4-pyridin-4-ylsulfanylbutan-1-amine?
1-(4-fluorophenyl)-4-pyridin-4-ylsulfanylbutan-1-amine has a molecular weight of 276.38 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-pyridin-4-ylsulfanylbutan-1-amine is sourced from PubChem (CID 15181337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).