(1S)-1-[5-[(3,5-dimethylphenyl)methylsulfanyl]-2-pyridinyl]ethanamine

C16H20N2S — CID 83123831

IUPAC(1S)-1-[5-[(3,5-dimethylphenyl)methylsulfanyl]-2-pyridinyl]ethanamine
SMILESCc1cc(C)cc(CSc2ccc([C@H](C)N)nc2)c1
InChIInChI=1S/C16H20N2S/c1-11-6-12(2)8-14(7-11)10-19-15-4-5-16(13(3)17)18-9-15/h4-9,13H,10,17H2,1-3H3/t13-/m0/s1
InChIKeyMPCPQCHWRTVVJV-ZDUSSCGKSA-N
MW272.42 g/mol
LogP4.01
Rot. Bonds4

About (1S)-1-[5-[(3,5-dimethylphenyl)methylsulfanyl]-2-pyridinyl]ethanamine

(1S)-1-[5-[(3,5-dimethylphenyl)methylsulfanyl]-2-pyridinyl]ethanamine (PubChem CID 83123831) has the molecular formula C16H20N2S and a molecular weight of 272.42 g/mol. Its IUPAC name is (1S)-1-[5-[(3,5-dimethylphenyl)methylsulfanyl]-2-pyridinyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[5-[(3,5-dimethylphenyl)methylsulfanyl]-2-pyridinyl]ethanamine
PubChem CID83123831
Molecular FormulaC16H20N2S
Molecular Weight272.42 g/mol
Exact Mass272.13
IUPAC Name(1S)-1-[5-[(3,5-dimethylphenyl)methylsulfanyl]-2-pyridinyl]ethanamine
SMILESCc1cc(C)cc(CSc2ccc([C@H](C)N)nc2)c1
InChIInChI=1S/C16H20N2S/c1-11-6-12(2)8-14(7-11)10-19-15-4-5-16(13(3)17)18-9-15/h4-9,13H,10,17H2,1-3H3/t13-/m0/s1
InChIKeyMPCPQCHWRTVVJV-ZDUSSCGKSA-N
XLogP4.01
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-[5-[(3,5-dimethylphenyl)methylsulfanyl]-2-pyridinyl]ethanol
CID 83129531
[5-[(3,5-dimethylphenyl)methylsulfanyl]-2-pyridinyl]methanamine
CID 113321432
1-[5-[(3-methylphenyl)methylsulfanyl]-2-pyridinyl]propan-1-amine
CID 112585115
2-[[6-[(1R)-1-aminoethyl]-3-pyridinyl]sulfanyl]ethanol
CID 83124142
N-ethyl-1-[5-[(3-methylphenyl)methylsulfanyl]-2-pyridinyl]ethanamine
CID 83123426
(1R)-1-[5-[(3-methylphenyl)methylsulfanyl]-2-pyridinyl]propan-1-ol
CID 103939422
1-(5-tert-butylsulfanyl-2-pyridinyl)ethanamine
CID 83124206
(1S)-1-[5-(3-methylphenyl)sulfanyl-2-pyridinyl]ethanamine
CID 83124060
(1S)-1-[5-(cyclopentylmethylsulfanyl)-2-pyridinyl]ethanamine
CID 83124314
(1S)-1-[5-(3-methylbutan-2-ylsulfanyl)-2-pyridinyl]ethanamine
CID 107750761
1-(5-methyl-2-pyridinyl)ethanamine;hydrochloride
CID 127263938
2-[[6-[(1S)-1-aminoethyl]-3-pyridinyl]sulfanyl]pyrimidine-4,6-diamine
CID 83123179

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-[(3,5-dimethylphenyl)methylsulfanyl]-2-pyridinyl]ethanamine?
The IUPAC name of (1S)-1-[5-[(3,5-dimethylphenyl)methylsulfanyl]-2-pyridinyl]ethanamine (CID 83123831) is (1S)-1-[5-[(3,5-dimethylphenyl)methylsulfanyl]-2-pyridinyl]ethanamine.
What is the SMILES notation for (1S)-1-[5-[(3,5-dimethylphenyl)methylsulfanyl]-2-pyridinyl]ethanamine?
The canonical SMILES for (1S)-1-[5-[(3,5-dimethylphenyl)methylsulfanyl]-2-pyridinyl]ethanamine is Cc1cc(C)cc(CSc2ccc([C@H](C)N)nc2)c1.
What is the InChIKey of (1S)-1-[5-[(3,5-dimethylphenyl)methylsulfanyl]-2-pyridinyl]ethanamine?
The InChIKey is MPCPQCHWRTVVJV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20N2S/c1-11-6-12(2)8-14(7-11)10-19-15-4-5-16(13(3)17)18-9-15/h4-9,13H,10,17H2,1-3H3/t13-/m0/s1.
What are the key properties of (1S)-1-[5-[(3,5-dimethylphenyl)methylsulfanyl]-2-pyridinyl]ethanamine?
(1S)-1-[5-[(3,5-dimethylphenyl)methylsulfanyl]-2-pyridinyl]ethanamine has a molecular weight of 272.42 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-[(3,5-dimethylphenyl)methylsulfanyl]-2-pyridinyl]ethanamine is sourced from PubChem (CID 83123831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).