1-(2-methyl-4-pyridin-2-ylsulfanylphenyl)butan-2-amine

C16H20N2S — CID 55239873

IUPAC1-(2-methyl-4-pyridin-2-ylsulfanylphenyl)butan-2-amine
SMILESCCC(N)Cc1ccc(Sc2ccccn2)cc1C
InChIInChI=1S/C16H20N2S/c1-3-14(17)11-13-7-8-15(10-12(13)2)19-16-6-4-5-9-18-16/h4-10,14H,3,11,17H2,1-2H3
InChIKeyXMIDWHNPPQTTGR-UHFFFAOYSA-N
MW272.42 g/mol
LogP3.82
Rot. Bonds5

About 1-(2-methyl-4-pyridin-2-ylsulfanylphenyl)butan-2-amine

1-(2-methyl-4-pyridin-2-ylsulfanylphenyl)butan-2-amine (PubChem CID 55239873) has the molecular formula C16H20N2S and a molecular weight of 272.42 g/mol. Its IUPAC name is 1-(2-methyl-4-pyridin-2-ylsulfanylphenyl)butan-2-amine.

Molecular Properties

Compound Name1-(2-methyl-4-pyridin-2-ylsulfanylphenyl)butan-2-amine
PubChem CID55239873
Molecular FormulaC16H20N2S
Molecular Weight272.42 g/mol
Exact Mass272.13
IUPAC Name1-(2-methyl-4-pyridin-2-ylsulfanylphenyl)butan-2-amine
SMILESCCC(N)Cc1ccc(Sc2ccccn2)cc1C
InChIInChI=1S/C16H20N2S/c1-3-14(17)11-13-7-8-15(10-12(13)2)19-16-6-4-5-9-18-16/h4-10,14H,3,11,17H2,1-2H3
InChIKeyXMIDWHNPPQTTGR-UHFFFAOYSA-N
XLogP3.82
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-4-pyridin-2-ylsulfanylphenyl)butan-2-amine?
The IUPAC name of 1-(2-methyl-4-pyridin-2-ylsulfanylphenyl)butan-2-amine (CID 55239873) is 1-(2-methyl-4-pyridin-2-ylsulfanylphenyl)butan-2-amine.
What is the SMILES notation for 1-(2-methyl-4-pyridin-2-ylsulfanylphenyl)butan-2-amine?
The canonical SMILES for 1-(2-methyl-4-pyridin-2-ylsulfanylphenyl)butan-2-amine is CCC(N)Cc1ccc(Sc2ccccn2)cc1C.
What is the InChIKey of 1-(2-methyl-4-pyridin-2-ylsulfanylphenyl)butan-2-amine?
The InChIKey is XMIDWHNPPQTTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2S/c1-3-14(17)11-13-7-8-15(10-12(13)2)19-16-6-4-5-9-18-16/h4-10,14H,3,11,17H2,1-2H3.
What are the key properties of 1-(2-methyl-4-pyridin-2-ylsulfanylphenyl)butan-2-amine?
1-(2-methyl-4-pyridin-2-ylsulfanylphenyl)butan-2-amine has a molecular weight of 272.42 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-4-pyridin-2-ylsulfanylphenyl)butan-2-amine is sourced from PubChem (CID 55239873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).