4-methylsulfanyl-N-[(1S)-1-pyridin-4-ylethyl]butan-1-amine

C12H20N2S — CID 103088256

IUPAC4-methylsulfanyl-N-[(1S)-1-pyridin-4-ylethyl]butan-1-amine
SMILESCSCCCCN[C@@H](C)c1ccncc1
InChIInChI=1S/C12H20N2S/c1-11(12-5-8-13-9-6-12)14-7-3-4-10-15-2/h5-6,8-9,11,14H,3-4,7,10H2,1-2H3/t11-/m0/s1
InChIKeyKFBLNYSLNSRJPC-NSHDSACASA-N
MW224.37 g/mol
LogP2.88
Rot. Bonds7

About 4-methylsulfanyl-N-[(1S)-1-pyridin-4-ylethyl]butan-1-amine

4-methylsulfanyl-N-[(1S)-1-pyridin-4-ylethyl]butan-1-amine (PubChem CID 103088256) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is 4-methylsulfanyl-N-[(1S)-1-pyridin-4-ylethyl]butan-1-amine.

Molecular Properties

Compound Name4-methylsulfanyl-N-[(1S)-1-pyridin-4-ylethyl]butan-1-amine
PubChem CID103088256
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC Name4-methylsulfanyl-N-[(1S)-1-pyridin-4-ylethyl]butan-1-amine
SMILESCSCCCCN[C@@H](C)c1ccncc1
InChIInChI=1S/C12H20N2S/c1-11(12-5-8-13-9-6-12)14-7-3-4-10-15-2/h5-6,8-9,11,14H,3-4,7,10H2,1-2H3/t11-/m0/s1
InChIKeyKFBLNYSLNSRJPC-NSHDSACASA-N
XLogP2.88
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S)-N-(2-methylsulfanylethyl)-1-pyridin-4-ylethanamine
CID 104863435
4-methylsulfanyl-N-(1-phenylethyl)butan-1-amine
CID 115668102
N-[(1R)-1-(4-methylphenyl)ethyl]-4-methylsulfanylbutan-1-amine
CID 103088204
N-[(1S)-1-pyridin-4-ylethyl]decan-1-amine
CID 81410025
6-[[(1R)-1-pyridin-4-ylethyl]amino]hexan-1-ol
CID 107703538
5-[[(1S)-1-pyridin-4-ylethyl]amino]pentan-1-ol
CID 81410455
N-[1-(4-fluorophenyl)ethyl]-3-methylsulfanylpropan-1-amine
CID 43180866
5-[[(1R)-1-pyridin-4-ylethyl]amino]pentanenitrile
CID 81410148
5-methylsulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]pentan-1-amine
CID 104926336
5-methoxy-N-(1-pyridin-4-ylethyl)pentan-1-amine
CID 103711047
N-[(1S)-1-(4-methoxyphenyl)ethyl]-3-methylsulfanylpropan-1-amine
CID 81370452
N-[1-(3,4-difluorophenyl)ethyl]-6-methylsulfanylhexan-1-amine
CID 104537272

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-N-[(1S)-1-pyridin-4-ylethyl]butan-1-amine?
The IUPAC name of 4-methylsulfanyl-N-[(1S)-1-pyridin-4-ylethyl]butan-1-amine (CID 103088256) is 4-methylsulfanyl-N-[(1S)-1-pyridin-4-ylethyl]butan-1-amine.
What is the SMILES notation for 4-methylsulfanyl-N-[(1S)-1-pyridin-4-ylethyl]butan-1-amine?
The canonical SMILES for 4-methylsulfanyl-N-[(1S)-1-pyridin-4-ylethyl]butan-1-amine is CSCCCCN[C@@H](C)c1ccncc1.
What is the InChIKey of 4-methylsulfanyl-N-[(1S)-1-pyridin-4-ylethyl]butan-1-amine?
The InChIKey is KFBLNYSLNSRJPC-NSHDSACASA-N. The full InChI is InChI=1S/C12H20N2S/c1-11(12-5-8-13-9-6-12)14-7-3-4-10-15-2/h5-6,8-9,11,14H,3-4,7,10H2,1-2H3/t11-/m0/s1.
What are the key properties of 4-methylsulfanyl-N-[(1S)-1-pyridin-4-ylethyl]butan-1-amine?
4-methylsulfanyl-N-[(1S)-1-pyridin-4-ylethyl]butan-1-amine has a molecular weight of 224.37 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-N-[(1S)-1-pyridin-4-ylethyl]butan-1-amine is sourced from PubChem (CID 103088256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).