2-[butyl(methyl)amino]-2-(3-fluorophenyl)ethanethioamide

C13H19FN2S — CID 84749871

IUPAC2-[butyl(methyl)amino]-2-(3-fluorophenyl)ethanethioamide
SMILESCCCCN(C)C(C(N)=S)c1cccc(F)c1
InChIInChI=1S/C13H19FN2S/c1-3-4-8-16(2)12(13(15)17)10-6-5-7-11(14)9-10/h5-7,9,12H,3-4,8H2,1-2H3,(H2,15,17)
InChIKeyPRQSKHLINJJKTA-UHFFFAOYSA-N
MW254.37 g/mol
LogP2.88
Rot. Bonds6

About 2-[butyl(methyl)amino]-2-(3-fluorophenyl)ethanethioamide

2-[butyl(methyl)amino]-2-(3-fluorophenyl)ethanethioamide (PubChem CID 84749871) has the molecular formula C13H19FN2S and a molecular weight of 254.37 g/mol. Its IUPAC name is 2-[butyl(methyl)amino]-2-(3-fluorophenyl)ethanethioamide.

Molecular Properties

Compound Name2-[butyl(methyl)amino]-2-(3-fluorophenyl)ethanethioamide
PubChem CID84749871
Molecular FormulaC13H19FN2S
Molecular Weight254.37 g/mol
Exact Mass254.13
IUPAC Name2-[butyl(methyl)amino]-2-(3-fluorophenyl)ethanethioamide
SMILESCCCCN(C)C(C(N)=S)c1cccc(F)c1
InChIInChI=1S/C13H19FN2S/c1-3-4-8-16(2)12(13(15)17)10-6-5-7-11(14)9-10/h5-7,9,12H,3-4,8H2,1-2H3,(H2,15,17)
InChIKeyPRQSKHLINJJKTA-UHFFFAOYSA-N
XLogP2.88
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-amino-1-(3-fluorophenyl)-2-sulfanylideneethyl]-ethylamino]propanoic acid
CID 84750093
2-[butyl(methyl)amino]-2-(4-ethoxyphenyl)ethanethioamide
CID 84749859
2-[butyl(ethyl)amino]-2-(3-hydroxyphenyl)ethanethioamide
CID 84749068
2-[butyl(ethyl)amino]-2-(3-fluorophenyl)acetic acid
CID 84747268
2-[butyl(methyl)amino]-2-(1H-pyrrol-2-yl)ethanethioamide
CID 84749884
2-[butyl(ethyl)amino]-2-(4-fluorophenyl)ethanethioamide
CID 84749057
2-[2-hydroxyethyl(methyl)amino]-2-phenylethanethioamide
CID 84749659
3-[[2-amino-1-(3-fluorophenyl)butyl]-methylamino]propan-1-ol
CID 114230118
1-(3-fluorophenyl)hexan-1-ol
CID 62607026
N'-butyl-1-(3-fluorophenyl)-N'-phenylethane-1,2-diamine
CID 107521487
N-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-4-butyl-N-methylcyclohexane-1-carboxamide
CID 56569745
N',N'-dibutyl-1-(3-fluorophenyl)-N-methylpropane-1,3-diamine
CID 63482175

Frequently Asked Questions

What is the IUPAC name of 2-[butyl(methyl)amino]-2-(3-fluorophenyl)ethanethioamide?
The IUPAC name of 2-[butyl(methyl)amino]-2-(3-fluorophenyl)ethanethioamide (CID 84749871) is 2-[butyl(methyl)amino]-2-(3-fluorophenyl)ethanethioamide.
What is the SMILES notation for 2-[butyl(methyl)amino]-2-(3-fluorophenyl)ethanethioamide?
The canonical SMILES for 2-[butyl(methyl)amino]-2-(3-fluorophenyl)ethanethioamide is CCCCN(C)C(C(N)=S)c1cccc(F)c1.
What is the InChIKey of 2-[butyl(methyl)amino]-2-(3-fluorophenyl)ethanethioamide?
The InChIKey is PRQSKHLINJJKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2S/c1-3-4-8-16(2)12(13(15)17)10-6-5-7-11(14)9-10/h5-7,9,12H,3-4,8H2,1-2H3,(H2,15,17).
What are the key properties of 2-[butyl(methyl)amino]-2-(3-fluorophenyl)ethanethioamide?
2-[butyl(methyl)amino]-2-(3-fluorophenyl)ethanethioamide has a molecular weight of 254.37 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl(methyl)amino]-2-(3-fluorophenyl)ethanethioamide is sourced from PubChem (CID 84749871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).