N,N-diethyl-2-(pyridin-3-ylmethylsulfanyl)ethanamine

C12H20N2S — CID 3025102

IUPACN,N-diethyl-2-(pyridin-3-ylmethylsulfanyl)ethanamine
SMILESCCN(CC)CCSCc1cccnc1
InChIInChI=1S/C12H20N2S/c1-3-14(4-2)8-9-15-11-12-6-5-7-13-10-12/h5-7,10H,3-4,8-9,11H2,1-2H3
InChIKeyWBAMXEFWXGRZSC-UHFFFAOYSA-N
MW224.37 g/mol
LogP2.66
Rot. Bonds7

About N,N-diethyl-2-(pyridin-3-ylmethylsulfanyl)ethanamine

N,N-diethyl-2-(pyridin-3-ylmethylsulfanyl)ethanamine (PubChem CID 3025102) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is N,N-diethyl-2-(pyridin-3-ylmethylsulfanyl)ethanamine.

Molecular Properties

Compound NameN,N-diethyl-2-(pyridin-3-ylmethylsulfanyl)ethanamine
PubChem CID3025102
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC NameN,N-diethyl-2-(pyridin-3-ylmethylsulfanyl)ethanamine
SMILESCCN(CC)CCSCc1cccnc1
InChIInChI=1S/C12H20N2S/c1-3-14(4-2)8-9-15-11-12-6-5-7-13-10-12/h5-7,10H,3-4,8-9,11H2,1-2H3
InChIKeyWBAMXEFWXGRZSC-UHFFFAOYSA-N
XLogP2.66
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-(pyridin-3-ylmethylsulfanyl)ethanamine?
The IUPAC name of N,N-diethyl-2-(pyridin-3-ylmethylsulfanyl)ethanamine (CID 3025102) is N,N-diethyl-2-(pyridin-3-ylmethylsulfanyl)ethanamine.
What is the SMILES notation for N,N-diethyl-2-(pyridin-3-ylmethylsulfanyl)ethanamine?
The canonical SMILES for N,N-diethyl-2-(pyridin-3-ylmethylsulfanyl)ethanamine is CCN(CC)CCSCc1cccnc1.
What is the InChIKey of N,N-diethyl-2-(pyridin-3-ylmethylsulfanyl)ethanamine?
The InChIKey is WBAMXEFWXGRZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S/c1-3-14(4-2)8-9-15-11-12-6-5-7-13-10-12/h5-7,10H,3-4,8-9,11H2,1-2H3.
What are the key properties of N,N-diethyl-2-(pyridin-3-ylmethylsulfanyl)ethanamine?
N,N-diethyl-2-(pyridin-3-ylmethylsulfanyl)ethanamine has a molecular weight of 224.37 g/mol, XLogP of 2.66, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-(pyridin-3-ylmethylsulfanyl)ethanamine is sourced from PubChem (CID 3025102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).