2-[[ethyl(2-phenylsulfanylethyl)amino]methyl]-3,5-dimethyl-1H-pyridin-4-one

C18H24N2OS — CID 91837181

IUPAC2-[[ethyl(2-phenylsulfanylethyl)amino]methyl]-3,5-dimethyl-1H-pyridin-4-one
SMILESCCN(CCSc1ccccc1)Cc1[nH]cc(C)c(=O)c1C
InChIInChI=1S/C18H24N2OS/c1-4-20(10-11-22-16-8-6-5-7-9-16)13-17-15(3)18(21)14(2)12-19-17/h5-9,12H,4,10-11,13H2,1-3H3,(H,19,21)
InChIKeyRSYMBVDMGSWSHM-UHFFFAOYSA-N
MW316.47 g/mol
LogP3.61
Rot. Bonds7

About 2-[[ethyl(2-phenylsulfanylethyl)amino]methyl]-3,5-dimethyl-1H-pyridin-4-one

2-[[ethyl(2-phenylsulfanylethyl)amino]methyl]-3,5-dimethyl-1H-pyridin-4-one (PubChem CID 91837181) has the molecular formula C18H24N2OS and a molecular weight of 316.47 g/mol. Its IUPAC name is 2-[[ethyl(2-phenylsulfanylethyl)amino]methyl]-3,5-dimethyl-1H-pyridin-4-one.

Molecular Properties

Compound Name2-[[ethyl(2-phenylsulfanylethyl)amino]methyl]-3,5-dimethyl-1H-pyridin-4-one
PubChem CID91837181
Molecular FormulaC18H24N2OS
Molecular Weight316.47 g/mol
Exact Mass316.16
IUPAC Name2-[[ethyl(2-phenylsulfanylethyl)amino]methyl]-3,5-dimethyl-1H-pyridin-4-one
SMILESCCN(CCSc1ccccc1)Cc1[nH]cc(C)c(=O)c1C
InChIInChI=1S/C18H24N2OS/c1-4-20(10-11-22-16-8-6-5-7-9-16)13-17-15(3)18(21)14(2)12-19-17/h5-9,12H,4,10-11,13H2,1-3H3,(H,19,21)
InChIKeyRSYMBVDMGSWSHM-UHFFFAOYSA-N
XLogP3.61
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[ethyl(2-phenylsulfanylethyl)amino]methyl]-3,5-dimethyl-1H-pyridin-4-one?
The IUPAC name of 2-[[ethyl(2-phenylsulfanylethyl)amino]methyl]-3,5-dimethyl-1H-pyridin-4-one (CID 91837181) is 2-[[ethyl(2-phenylsulfanylethyl)amino]methyl]-3,5-dimethyl-1H-pyridin-4-one.
What is the SMILES notation for 2-[[ethyl(2-phenylsulfanylethyl)amino]methyl]-3,5-dimethyl-1H-pyridin-4-one?
The canonical SMILES for 2-[[ethyl(2-phenylsulfanylethyl)amino]methyl]-3,5-dimethyl-1H-pyridin-4-one is CCN(CCSc1ccccc1)Cc1[nH]cc(C)c(=O)c1C.
What is the InChIKey of 2-[[ethyl(2-phenylsulfanylethyl)amino]methyl]-3,5-dimethyl-1H-pyridin-4-one?
The InChIKey is RSYMBVDMGSWSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2OS/c1-4-20(10-11-22-16-8-6-5-7-9-16)13-17-15(3)18(21)14(2)12-19-17/h5-9,12H,4,10-11,13H2,1-3H3,(H,19,21).
What are the key properties of 2-[[ethyl(2-phenylsulfanylethyl)amino]methyl]-3,5-dimethyl-1H-pyridin-4-one?
2-[[ethyl(2-phenylsulfanylethyl)amino]methyl]-3,5-dimethyl-1H-pyridin-4-one has a molecular weight of 316.47 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethyl(2-phenylsulfanylethyl)amino]methyl]-3,5-dimethyl-1H-pyridin-4-one is sourced from PubChem (CID 91837181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).