N-(pyridin-2-ylmethyl)-2-pyridin-4-ylsulfanylethanamine

C13H15N3S — CID 54215186

IUPACN-(pyridin-2-ylmethyl)-2-pyridin-4-ylsulfanylethanamine
SMILESc1ccc(CNCCSc2ccncc2)nc1
InChIInChI=1S/C13H15N3S/c1-2-6-16-12(3-1)11-15-9-10-17-13-4-7-14-8-5-13/h1-8,15H,9-11H2
InChIKeyPYRBECMYAKGTQS-UHFFFAOYSA-N
MW245.35 g/mol
LogP2.36
Rot. Bonds6

About N-(pyridin-2-ylmethyl)-2-pyridin-4-ylsulfanylethanamine

N-(pyridin-2-ylmethyl)-2-pyridin-4-ylsulfanylethanamine (PubChem CID 54215186) has the molecular formula C13H15N3S and a molecular weight of 245.35 g/mol. Its IUPAC name is N-(pyridin-2-ylmethyl)-2-pyridin-4-ylsulfanylethanamine.

Molecular Properties

Compound NameN-(pyridin-2-ylmethyl)-2-pyridin-4-ylsulfanylethanamine
PubChem CID54215186
Molecular FormulaC13H15N3S
Molecular Weight245.35 g/mol
Exact Mass245.10
IUPAC NameN-(pyridin-2-ylmethyl)-2-pyridin-4-ylsulfanylethanamine
SMILESc1ccc(CNCCSc2ccncc2)nc1
InChIInChI=1S/C13H15N3S/c1-2-6-16-12(3-1)11-15-9-10-17-13-4-7-14-8-5-13/h1-8,15H,9-11H2
InChIKeyPYRBECMYAKGTQS-UHFFFAOYSA-N
XLogP2.36
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxysulfanyl-N-(pyridin-2-ylmethyl)ethanamine
CID 100924247
2-phenylsulfanyl-N-(pyridin-4-ylmethyl)ethanamine
CID 60664698
N'-(pyridin-2-ylmethyl)-N-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine
CID 12029921
N-(pyridin-2-ylmethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine
CID 62579417
2-phenylsulfanyl-N-(pyrimidin-2-ylmethyl)ethanamine
CID 62698407
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-2-ylmethyl)ethanamine
CID 62576622
2-(pyridin-4-ylsulfanylmethyl)pyridine;dihydrochloride
CID 13058753
zinc;1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;dihydrochloride
CID 73345757
N-benzyl-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 90740224
3-bromo-N-(pyridin-2-ylmethyl)propan-1-amine
CID 114293539
4-pyridin-2-yl-N-(pyridin-2-ylmethyl)butan-1-amine
CID 158855450
2-pyridin-2-yl-N-[2-[2-(2-pyridin-2-ylethylamino)ethyldisulfanyl]ethyl]ethanamine
CID 101109360

Frequently Asked Questions

What is the IUPAC name of N-(pyridin-2-ylmethyl)-2-pyridin-4-ylsulfanylethanamine?
The IUPAC name of N-(pyridin-2-ylmethyl)-2-pyridin-4-ylsulfanylethanamine (CID 54215186) is N-(pyridin-2-ylmethyl)-2-pyridin-4-ylsulfanylethanamine.
What is the SMILES notation for N-(pyridin-2-ylmethyl)-2-pyridin-4-ylsulfanylethanamine?
The canonical SMILES for N-(pyridin-2-ylmethyl)-2-pyridin-4-ylsulfanylethanamine is c1ccc(CNCCSc2ccncc2)nc1.
What is the InChIKey of N-(pyridin-2-ylmethyl)-2-pyridin-4-ylsulfanylethanamine?
The InChIKey is PYRBECMYAKGTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S/c1-2-6-16-12(3-1)11-15-9-10-17-13-4-7-14-8-5-13/h1-8,15H,9-11H2.
What are the key properties of N-(pyridin-2-ylmethyl)-2-pyridin-4-ylsulfanylethanamine?
N-(pyridin-2-ylmethyl)-2-pyridin-4-ylsulfanylethanamine has a molecular weight of 245.35 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-2-ylmethyl)-2-pyridin-4-ylsulfanylethanamine is sourced from PubChem (CID 54215186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).