3-(2-aminoethylsulfanyl)-1,4-dimethylpyridin-2-one

C9H14N2OS — CID 146330304

IUPAC3-(2-aminoethylsulfanyl)-1,4-dimethylpyridin-2-one
SMILESCc1ccn(C)c(=O)c1SCCN
InChIInChI=1S/C9H14N2OS/c1-7-3-5-11(2)9(12)8(7)13-6-4-10/h3,5H,4,6,10H2,1-2H3
InChIKeyUHKKMCVEIJFLKN-UHFFFAOYSA-N
MW198.29 g/mol
LogP0.74
Rot. Bonds3

About 3-(2-aminoethylsulfanyl)-1,4-dimethylpyridin-2-one

3-(2-aminoethylsulfanyl)-1,4-dimethylpyridin-2-one (PubChem CID 146330304) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 3-(2-aminoethylsulfanyl)-1,4-dimethylpyridin-2-one.

Molecular Properties

Compound Name3-(2-aminoethylsulfanyl)-1,4-dimethylpyridin-2-one
PubChem CID146330304
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name3-(2-aminoethylsulfanyl)-1,4-dimethylpyridin-2-one
SMILESCc1ccn(C)c(=O)c1SCCN
InChIInChI=1S/C9H14N2OS/c1-7-3-5-11(2)9(12)8(7)13-6-4-10/h3,5H,4,6,10H2,1-2H3
InChIKeyUHKKMCVEIJFLKN-UHFFFAOYSA-N
XLogP0.74
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethylsulfanyl)-1,4-dimethylpyridin-2-one?
The IUPAC name of 3-(2-aminoethylsulfanyl)-1,4-dimethylpyridin-2-one (CID 146330304) is 3-(2-aminoethylsulfanyl)-1,4-dimethylpyridin-2-one.
What is the SMILES notation for 3-(2-aminoethylsulfanyl)-1,4-dimethylpyridin-2-one?
The canonical SMILES for 3-(2-aminoethylsulfanyl)-1,4-dimethylpyridin-2-one is Cc1ccn(C)c(=O)c1SCCN.
What is the InChIKey of 3-(2-aminoethylsulfanyl)-1,4-dimethylpyridin-2-one?
The InChIKey is UHKKMCVEIJFLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-7-3-5-11(2)9(12)8(7)13-6-4-10/h3,5H,4,6,10H2,1-2H3.
What are the key properties of 3-(2-aminoethylsulfanyl)-1,4-dimethylpyridin-2-one?
3-(2-aminoethylsulfanyl)-1,4-dimethylpyridin-2-one has a molecular weight of 198.29 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethylsulfanyl)-1,4-dimethylpyridin-2-one is sourced from PubChem (CID 146330304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).