N-[(6-methyl-3-pyridinyl)methyl]-2-prop-2-ynylsulfanylethanamine

C12H16N2S — CID 104755850

IUPACN-[(6-methyl-3-pyridinyl)methyl]-2-prop-2-ynylsulfanylethanamine
SMILESC#CCSCCNCc1ccc(C)nc1
InChIInChI=1S/C12H16N2S/c1-3-7-15-8-6-13-9-12-5-4-11(2)14-10-12/h1,4-5,10,13H,6-9H2,2H3
InChIKeyLGEALXPVTLLXAF-UHFFFAOYSA-N
MW220.34 g/mol
LogP1.85
Rot. Bonds6

About N-[(6-methyl-3-pyridinyl)methyl]-2-prop-2-ynylsulfanylethanamine

N-[(6-methyl-3-pyridinyl)methyl]-2-prop-2-ynylsulfanylethanamine (PubChem CID 104755850) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is N-[(6-methyl-3-pyridinyl)methyl]-2-prop-2-ynylsulfanylethanamine.

Molecular Properties

Compound NameN-[(6-methyl-3-pyridinyl)methyl]-2-prop-2-ynylsulfanylethanamine
PubChem CID104755850
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC NameN-[(6-methyl-3-pyridinyl)methyl]-2-prop-2-ynylsulfanylethanamine
SMILESC#CCSCCNCc1ccc(C)nc1
InChIInChI=1S/C12H16N2S/c1-3-7-15-8-6-13-9-12-5-4-11(2)14-10-12/h1,4-5,10,13H,6-9H2,2H3
InChIKeyLGEALXPVTLLXAF-UHFFFAOYSA-N
XLogP1.85
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methylsulfanylphenyl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 115642878
2-prop-2-ynylsulfanyl-N-(pyrimidin-5-ylmethyl)ethanamine
CID 115642883
4-[(2-prop-2-ynylsulfanylethylamino)methyl]phenol
CID 102809707
2,2-dimethyl-4-[(6-methyl-3-pyridinyl)methylamino]butanenitrile
CID 65247657
2-fluoro-N-[(6-methyl-3-pyridinyl)methyl]ethanamine
CID 80695988
N-[(6-methyl-3-pyridinyl)methyl]heptan-1-amine
CID 62996508
5-[(6-methyl-3-pyridinyl)methylamino]pentanenitrile
CID 62996744
N-[(2-chloro-3-pyridinyl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 115642873
N-[(4-chloro-3-fluorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 115642911
ethane;N'-[(6-methyl-3-pyridinyl)methyl]butane-1,4-diamine
CID 145198308
5-methyl-N-(2-prop-2-ynylsulfanylethyl)pyridin-2-amine
CID 103703360
N-[(3-methyltriazol-4-yl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 115682744

Frequently Asked Questions

What is the IUPAC name of N-[(6-methyl-3-pyridinyl)methyl]-2-prop-2-ynylsulfanylethanamine?
The IUPAC name of N-[(6-methyl-3-pyridinyl)methyl]-2-prop-2-ynylsulfanylethanamine (CID 104755850) is N-[(6-methyl-3-pyridinyl)methyl]-2-prop-2-ynylsulfanylethanamine.
What is the SMILES notation for N-[(6-methyl-3-pyridinyl)methyl]-2-prop-2-ynylsulfanylethanamine?
The canonical SMILES for N-[(6-methyl-3-pyridinyl)methyl]-2-prop-2-ynylsulfanylethanamine is C#CCSCCNCc1ccc(C)nc1.
What is the InChIKey of N-[(6-methyl-3-pyridinyl)methyl]-2-prop-2-ynylsulfanylethanamine?
The InChIKey is LGEALXPVTLLXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S/c1-3-7-15-8-6-13-9-12-5-4-11(2)14-10-12/h1,4-5,10,13H,6-9H2,2H3.
What are the key properties of N-[(6-methyl-3-pyridinyl)methyl]-2-prop-2-ynylsulfanylethanamine?
N-[(6-methyl-3-pyridinyl)methyl]-2-prop-2-ynylsulfanylethanamine has a molecular weight of 220.34 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-methyl-3-pyridinyl)methyl]-2-prop-2-ynylsulfanylethanamine is sourced from PubChem (CID 104755850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).