4-methyl-1-(2-phenylbutanoyl)piperidine-4-carbothioamide

C17H24N2OS — CID 107161116

IUPAC4-methyl-1-(2-phenylbutanoyl)piperidine-4-carbothioamide
SMILESCCC(C(=O)N1CCC(C)(C(N)=S)CC1)c1ccccc1
InChIInChI=1S/C17H24N2OS/c1-3-14(13-7-5-4-6-8-13)15(20)19-11-9-17(2,10-12-19)16(18)21/h4-8,14H,3,9-12H2,1-2H3,(H2,18,21)
InChIKeyYLIWLIHVMPZPIZ-UHFFFAOYSA-N
MW304.46 g/mol
LogP3.10
Rot. Bonds4

About 4-methyl-1-(2-phenylbutanoyl)piperidine-4-carbothioamide

4-methyl-1-(2-phenylbutanoyl)piperidine-4-carbothioamide (PubChem CID 107161116) has the molecular formula C17H24N2OS and a molecular weight of 304.46 g/mol. Its IUPAC name is 4-methyl-1-(2-phenylbutanoyl)piperidine-4-carbothioamide.

Molecular Properties

Compound Name4-methyl-1-(2-phenylbutanoyl)piperidine-4-carbothioamide
PubChem CID107161116
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC Name4-methyl-1-(2-phenylbutanoyl)piperidine-4-carbothioamide
SMILESCCC(C(=O)N1CCC(C)(C(N)=S)CC1)c1ccccc1
InChIInChI=1S/C17H24N2OS/c1-3-14(13-7-5-4-6-8-13)15(20)19-11-9-17(2,10-12-19)16(18)21/h4-8,14H,3,9-12H2,1-2H3,(H2,18,21)
InChIKeyYLIWLIHVMPZPIZ-UHFFFAOYSA-N
XLogP3.10
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 53.10
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

1-(4-hydroxy-4-methylazepan-1-yl)-2-phenylbutan-1-one
CID 107406380
1-benzoyl-4-methylpiperidine-4-carbothioamide
CID 107160872
3-amino-1-(4,4-dimethylpiperidin-1-yl)-2-phenylpropan-1-one
CID 62937432
1-(4-cyclopropylidenepiperidin-1-yl)-2-phenylbutan-1-one
CID 121186844
(2S)-1-morpholin-4-yl-2-phenylbutan-1-one
CID 670056
N-benzyl-4-carbamothioyl-4-methylpiperidine-1-carboxamide
CID 107653594
1-(3-aminoazetidin-1-yl)-2-phenylbutan-1-one
CID 63753267
1-(2-hydroxybenzoyl)-4-methylpiperidine-4-carbothioamide
CID 107161017
(2S)-1-(4-methylsulfonylpiperazin-1-yl)-2-phenylbutan-1-one
CID 1246525
1-(4-methyl-1,4-diazepan-1-yl)-2-phenylbutan-1-one
CID 6467944
(3R)-1-(2-phenylbutanoyl)piperidine-3-carboxylic acid
CID 81119213
N-methyl-1-(2-phenylbutanoyl)piperidine-4-carboxamide
CID 43064111

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(2-phenylbutanoyl)piperidine-4-carbothioamide?
The IUPAC name of 4-methyl-1-(2-phenylbutanoyl)piperidine-4-carbothioamide (CID 107161116) is 4-methyl-1-(2-phenylbutanoyl)piperidine-4-carbothioamide.
What is the SMILES notation for 4-methyl-1-(2-phenylbutanoyl)piperidine-4-carbothioamide?
The canonical SMILES for 4-methyl-1-(2-phenylbutanoyl)piperidine-4-carbothioamide is CCC(C(=O)N1CCC(C)(C(N)=S)CC1)c1ccccc1.
What is the InChIKey of 4-methyl-1-(2-phenylbutanoyl)piperidine-4-carbothioamide?
The InChIKey is YLIWLIHVMPZPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS/c1-3-14(13-7-5-4-6-8-13)15(20)19-11-9-17(2,10-12-19)16(18)21/h4-8,14H,3,9-12H2,1-2H3,(H2,18,21).
What are the key properties of 4-methyl-1-(2-phenylbutanoyl)piperidine-4-carbothioamide?
4-methyl-1-(2-phenylbutanoyl)piperidine-4-carbothioamide has a molecular weight of 304.46 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2-phenylbutanoyl)piperidine-4-carbothioamide is sourced from PubChem (CID 107161116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).