N-(2-prop-2-ynylsulfanylethyl)-1-pyridin-2-ylethanamine

C12H16N2S — CID 115891511

IUPACN-(2-prop-2-ynylsulfanylethyl)-1-pyridin-2-ylethanamine
SMILESC#CCSCCNC(C)c1ccccn1
InChIInChI=1S/C12H16N2S/c1-3-9-15-10-8-13-11(2)12-6-4-5-7-14-12/h1,4-7,11,13H,8-10H2,2H3
InChIKeyPMINSOSNAJFTRS-UHFFFAOYSA-N
MW220.34 g/mol
LogP2.10
Rot. Bonds6

About N-(2-prop-2-ynylsulfanylethyl)-1-pyridin-2-ylethanamine

N-(2-prop-2-ynylsulfanylethyl)-1-pyridin-2-ylethanamine (PubChem CID 115891511) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is N-(2-prop-2-ynylsulfanylethyl)-1-pyridin-2-ylethanamine.

Molecular Properties

Compound NameN-(2-prop-2-ynylsulfanylethyl)-1-pyridin-2-ylethanamine
PubChem CID115891511
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC NameN-(2-prop-2-ynylsulfanylethyl)-1-pyridin-2-ylethanamine
SMILESC#CCSCCNC(C)c1ccccn1
InChIInChI=1S/C12H16N2S/c1-3-9-15-10-8-13-11(2)12-6-4-5-7-14-12/h1,4-7,11,13H,8-10H2,2H3
InChIKeyPMINSOSNAJFTRS-UHFFFAOYSA-N
XLogP2.10
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 ≤ 52.10
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-(1-pyridin-2-ylethyl)pent-4-yn-1-amine
CID 115872152
1-phenyl-N-(2-prop-2-ynylsulfanylethyl)ethanamine
CID 115668118
(1R)-N-[(2-prop-2-ynoxyphenyl)methyl]-1-pyridin-2-ylethanamine
CID 28648846
2-[[(1R)-1-pyridin-2-ylethyl]amino]acetonitrile
CID 81407753
N-[(1S)-1-pyridin-2-ylethyl]but-2-yn-1-amine
CID 81402313
3-phenyl-N-[(1R)-1-pyridin-2-ylethyl]prop-2-yn-1-amine
CID 81401770
2-methyl-3-methylsulfanyl-N-(1-pyridin-2-ylethyl)propan-1-amine
CID 63982135
3-(1-pyridin-2-ylethylamino)propan-1-ol
CID 2772086
N'-tert-butyl-N-[(1R)-1-pyridin-2-ylethyl]ethane-1,2-diamine
CID 107445925
3,3-dimethyl-N-[(1S)-1-pyridin-2-ylethyl]butan-1-amine
CID 81399957
(1R)-1-pyridin-2-yl-N-(pyrimidin-2-ylmethyl)ethanamine
CID 81407076
3-methylsulfinyl-N-(1-pyridin-2-ylethyl)butan-1-amine
CID 115894496

Frequently Asked Questions

What is the IUPAC name of N-(2-prop-2-ynylsulfanylethyl)-1-pyridin-2-ylethanamine?
The IUPAC name of N-(2-prop-2-ynylsulfanylethyl)-1-pyridin-2-ylethanamine (CID 115891511) is N-(2-prop-2-ynylsulfanylethyl)-1-pyridin-2-ylethanamine.
What is the SMILES notation for N-(2-prop-2-ynylsulfanylethyl)-1-pyridin-2-ylethanamine?
The canonical SMILES for N-(2-prop-2-ynylsulfanylethyl)-1-pyridin-2-ylethanamine is C#CCSCCNC(C)c1ccccn1.
What is the InChIKey of N-(2-prop-2-ynylsulfanylethyl)-1-pyridin-2-ylethanamine?
The InChIKey is PMINSOSNAJFTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S/c1-3-9-15-10-8-13-11(2)12-6-4-5-7-14-12/h1,4-7,11,13H,8-10H2,2H3.
What are the key properties of N-(2-prop-2-ynylsulfanylethyl)-1-pyridin-2-ylethanamine?
N-(2-prop-2-ynylsulfanylethyl)-1-pyridin-2-ylethanamine has a molecular weight of 220.34 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-prop-2-ynylsulfanylethyl)-1-pyridin-2-ylethanamine is sourced from PubChem (CID 115891511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).