N-(2-prop-2-enylsulfanylethyl)-1-pyridin-4-ylethanamine

C12H18N2S — CID 115889029

IUPACN-(2-prop-2-enylsulfanylethyl)-1-pyridin-4-ylethanamine
SMILESC=CCSCCNC(C)c1ccncc1
InChIInChI=1S/C12H18N2S/c1-3-9-15-10-8-14-11(2)12-4-6-13-7-5-12/h3-7,11,14H,1,8-10H2,2H3
InChIKeyLKRDENHNWMIEHE-UHFFFAOYSA-N
MW222.36 g/mol
LogP2.65
Rot. Bonds7

About N-(2-prop-2-enylsulfanylethyl)-1-pyridin-4-ylethanamine

N-(2-prop-2-enylsulfanylethyl)-1-pyridin-4-ylethanamine (PubChem CID 115889029) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is N-(2-prop-2-enylsulfanylethyl)-1-pyridin-4-ylethanamine.

Molecular Properties

Compound NameN-(2-prop-2-enylsulfanylethyl)-1-pyridin-4-ylethanamine
PubChem CID115889029
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC NameN-(2-prop-2-enylsulfanylethyl)-1-pyridin-4-ylethanamine
SMILESC=CCSCCNC(C)c1ccncc1
InChIInChI=1S/C12H18N2S/c1-3-9-15-10-8-14-11(2)12-4-6-13-7-5-12/h3-7,11,14H,1,8-10H2,2H3
InChIKeyLKRDENHNWMIEHE-UHFFFAOYSA-N
XLogP2.65
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethionamide
CID 2761171
Nornicotine
CID 91462
3-(Pyrrolidin-2-yl)pyridine
CID 412
Rivanicline
CID 5310967
(-)-Anatabine
CID 11388
4-Pyridinemethanamine
CID 77317
4-Pyridinecarbothioamide
CID 2723788
(R)-Nornicotine
CID 93047
N-Methylpyridine-4-methylamine
CID 81436
(+-)-1,2,3,6-Tetrahydro-2,3'-bipyridine
CID 261474
4-Pyridineethanamine
CID 83275
3-(Methylaminomethyl)pyridine
CID 88393

Frequently Asked Questions

What is the IUPAC name of N-(2-prop-2-enylsulfanylethyl)-1-pyridin-4-ylethanamine?
The IUPAC name of N-(2-prop-2-enylsulfanylethyl)-1-pyridin-4-ylethanamine (CID 115889029) is N-(2-prop-2-enylsulfanylethyl)-1-pyridin-4-ylethanamine.
What is the SMILES notation for N-(2-prop-2-enylsulfanylethyl)-1-pyridin-4-ylethanamine?
The canonical SMILES for N-(2-prop-2-enylsulfanylethyl)-1-pyridin-4-ylethanamine is C=CCSCCNC(C)c1ccncc1.
What is the InChIKey of N-(2-prop-2-enylsulfanylethyl)-1-pyridin-4-ylethanamine?
The InChIKey is LKRDENHNWMIEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S/c1-3-9-15-10-8-14-11(2)12-4-6-13-7-5-12/h3-7,11,14H,1,8-10H2,2H3.
What are the key properties of N-(2-prop-2-enylsulfanylethyl)-1-pyridin-4-ylethanamine?
N-(2-prop-2-enylsulfanylethyl)-1-pyridin-4-ylethanamine has a molecular weight of 222.36 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-prop-2-enylsulfanylethyl)-1-pyridin-4-ylethanamine is sourced from PubChem (CID 115889029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).