N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]propanethioamide

C13H18FNO3S2 — CID 19422981

IUPACN-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]propanethioamide
SMILESCCC(=S)NC(CF)C(O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H18FNO3S2/c1-3-12(19)15-11(8-14)13(16)9-4-6-10(7-5-9)20(2,17)18/h4-7,11,13,16H,3,8H2,1-2H3,(H,15,19)
InChIKeyLNGULNVIDSXPRX-UHFFFAOYSA-N
MW319.42 g/mol
LogP1.79
Rot. Bonds6

About N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]propanethioamide

N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]propanethioamide (PubChem CID 19422981) has the molecular formula C13H18FNO3S2 and a molecular weight of 319.42 g/mol. Its IUPAC name is N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]propanethioamide.

Molecular Properties

Compound NameN-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]propanethioamide
PubChem CID19422981
Molecular FormulaC13H18FNO3S2
Molecular Weight319.42 g/mol
Exact Mass319.07
IUPAC NameN-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]propanethioamide
SMILESCCC(=S)NC(CF)C(O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H18FNO3S2/c1-3-12(19)15-11(8-14)13(16)9-4-6-10(7-5-9)20(2,17)18/h4-7,11,13,16H,3,8H2,1-2H3,(H,15,19)
InChIKeyLNGULNVIDSXPRX-UHFFFAOYSA-N
XLogP1.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.42
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(1S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]carbamic acid
CID 175773285
2-chloro-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide
CID 14597706
N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-3-propan-2-yloxypropanamide
CID 19857342
N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-4-[hydroxy(dimethyl)silyl]butanamide
CID 123867459
3-(3,4-dihydroxyphenyl)-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]propanamide
CID 123233229
(1R,2S)-3-fluoro-2-methyl-1-(4-methylsulfonylphenyl)propan-1-ol
CID 59667462
(1R,2R)-2-(ethylamino)-1-(4-methylsulfonylphenyl)propane-1,3-diol;propane
CID 162082008
(2S)-2-amino-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol
CID 69143338
2-ethyl-1-(4-methylsulfonylphenyl)butan-1-ol
CID 115821895
N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-3-hydroxy-4-(hydroxymethyl)benzamide
CID 123188805
N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-2-(3-hydroxy-4-pentanoylphenyl)acetamide
CID 123692932
(2S)-2-fluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-sulfamoylphenyl)propan-2-yl]propanamide
CID 25155085

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]propanethioamide?
The IUPAC name of N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]propanethioamide (CID 19422981) is N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]propanethioamide.
What is the SMILES notation for N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]propanethioamide?
The canonical SMILES for N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]propanethioamide is CCC(=S)NC(CF)C(O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]propanethioamide?
The InChIKey is LNGULNVIDSXPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3S2/c1-3-12(19)15-11(8-14)13(16)9-4-6-10(7-5-9)20(2,17)18/h4-7,11,13,16H,3,8H2,1-2H3,(H,15,19).
What are the key properties of N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]propanethioamide?
N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]propanethioamide has a molecular weight of 319.42 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]propanethioamide is sourced from PubChem (CID 19422981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).