4-methyl-2-(methylamino)-1-phenyl-1-propan-2-ylsulfanylpentan-3-one

C16H25NOS — CID 139503861

IUPAC4-methyl-2-(methylamino)-1-phenyl-1-propan-2-ylsulfanylpentan-3-one
SMILESCNC(C(=O)C(C)C)C(SC(C)C)c1ccccc1
InChIInChI=1S/C16H25NOS/c1-11(2)15(18)14(17-5)16(19-12(3)4)13-9-7-6-8-10-13/h6-12,14,16-17H,1-5H3
InChIKeyKNDFWRKPFXGAHW-UHFFFAOYSA-N
MW279.45 g/mol
LogP3.68
Rot. Bonds7

About 4-methyl-2-(methylamino)-1-phenyl-1-propan-2-ylsulfanylpentan-3-one

4-methyl-2-(methylamino)-1-phenyl-1-propan-2-ylsulfanylpentan-3-one (PubChem CID 139503861) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is 4-methyl-2-(methylamino)-1-phenyl-1-propan-2-ylsulfanylpentan-3-one.

Molecular Properties

Compound Name4-methyl-2-(methylamino)-1-phenyl-1-propan-2-ylsulfanylpentan-3-one
PubChem CID139503861
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC Name4-methyl-2-(methylamino)-1-phenyl-1-propan-2-ylsulfanylpentan-3-one
SMILESCNC(C(=O)C(C)C)C(SC(C)C)c1ccccc1
InChIInChI=1S/C16H25NOS/c1-11(2)15(18)14(17-5)16(19-12(3)4)13-9-7-6-8-10-13/h6-12,14,16-17H,1-5H3
InChIKeyKNDFWRKPFXGAHW-UHFFFAOYSA-N
XLogP3.68
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethylsulfanyl-2-(methylamino)-3-phenylpropanoic acid
CID 153389510
1-chloro-3-methyl-1-phenylbutan-2-one
CID 79006597
N,N-dimethyl-2-(methylamino)-3-phenylbutanamide
CID 16748884
N-[(1R)-3-methyl-2-oxo-1-phenylbutyl]acetamide
CID 59237081
1-(4-fluorophenyl)-3-methyl-1-phenylbutan-2-one
CID 79298499
(1S,2S)-1-N,2-N-dimethyl-1-phenylpropane-1,2-diamine;hydrochloride
CID 11969836
3-hydroxy-1,1-diphenylbutan-2-one
CID 91337190
4-(methylamino)-3-phenylpentanoic acid;hydrochloride
CID 13300364
2-phenylpropanoic acid;dihydrochloride
CID 162109025
2,4-dimethylpentan-3-one;toluene
CID 68919843
(3S,4R)-4-hydroxy-3-(methylamino)-1-phenylpentan-2-one
CID 23519310
(1S)-1-(methylamino)-1-phenylpropan-2-one
CID 59960222

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(methylamino)-1-phenyl-1-propan-2-ylsulfanylpentan-3-one?
The IUPAC name of 4-methyl-2-(methylamino)-1-phenyl-1-propan-2-ylsulfanylpentan-3-one (CID 139503861) is 4-methyl-2-(methylamino)-1-phenyl-1-propan-2-ylsulfanylpentan-3-one.
What is the SMILES notation for 4-methyl-2-(methylamino)-1-phenyl-1-propan-2-ylsulfanylpentan-3-one?
The canonical SMILES for 4-methyl-2-(methylamino)-1-phenyl-1-propan-2-ylsulfanylpentan-3-one is CNC(C(=O)C(C)C)C(SC(C)C)c1ccccc1.
What is the InChIKey of 4-methyl-2-(methylamino)-1-phenyl-1-propan-2-ylsulfanylpentan-3-one?
The InChIKey is KNDFWRKPFXGAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS/c1-11(2)15(18)14(17-5)16(19-12(3)4)13-9-7-6-8-10-13/h6-12,14,16-17H,1-5H3.
What are the key properties of 4-methyl-2-(methylamino)-1-phenyl-1-propan-2-ylsulfanylpentan-3-one?
4-methyl-2-(methylamino)-1-phenyl-1-propan-2-ylsulfanylpentan-3-one has a molecular weight of 279.45 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(methylamino)-1-phenyl-1-propan-2-ylsulfanylpentan-3-one is sourced from PubChem (CID 139503861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).