2-(2,5-dimethylphenyl)piperidine-1-carbothioamide

C14H20N2S — CID 141244951

IUPAC2-(2,5-dimethylphenyl)piperidine-1-carbothioamide
SMILESCc1ccc(C)c(C2CCCCN2C(N)=S)c1
InChIInChI=1S/C14H20N2S/c1-10-6-7-11(2)12(9-10)13-5-3-4-8-16(13)14(15)17/h6-7,9,13H,3-5,8H2,1-2H3,(H2,15,17)
InChIKeySGPXNYICQVIDEF-UHFFFAOYSA-N
MW248.39 g/mol
LogP3.07
Rot. Bonds1

About 2-(2,5-dimethylphenyl)piperidine-1-carbothioamide

2-(2,5-dimethylphenyl)piperidine-1-carbothioamide (PubChem CID 141244951) has the molecular formula C14H20N2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)piperidine-1-carbothioamide
PubChem CID141244951
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC Name2-(2,5-dimethylphenyl)piperidine-1-carbothioamide
SMILESCc1ccc(C)c(C2CCCCN2C(N)=S)c1
InChIInChI=1S/C14H20N2S/c1-10-6-7-11(2)12(9-10)13-5-3-4-8-16(13)14(15)17/h6-7,9,13H,3-5,8H2,1-2H3,(H2,15,17)
InChIKeySGPXNYICQVIDEF-UHFFFAOYSA-N
XLogP3.07
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-2-(methylamino)ethanone
CID 83625368
2-(2,5-dimethylphenyl)-1-methylpyrrolidine;ethane
CID 90801610
[2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-(1,2-oxazol-3-yl)methanone
CID 71917445
2-[5-[2-(2,5-dimethylphenyl)pyrrolidine-1-carbonyl]-2-oxo-1-pyridinyl]acetamide
CID 110246981
5-[2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-3,3-difluoro-5-oxopentanoic acid
CID 166288514
1-[4-[2-(2,5-dimethylphenyl)pyrrolidine-1-carbonyl]phenyl]imidazolidin-2-one
CID 139007333
N-cyclohexyl-2-[3-[2-(2,5-dimethylphenyl)pyrrolidine-1-carbonyl]-2-oxo-1-pyridinyl]acetamide
CID 110246846
2-(5-fluoro-2-methylphenyl)-1-hydroxypiperidine
CID 159531377
[2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-[2-(2-methylpropyl)pyrazol-3-yl]methanone
CID 138058613
1-(2,5-dimethylbenzoyl)piperidine-2-carboxylic acid
CID 18072995
N-cyclopentyl-1-[2-[2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopyridine-3-carboxamide
CID 110246780
[2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone
CID 136515149

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)piperidine-1-carbothioamide?
The IUPAC name of 2-(2,5-dimethylphenyl)piperidine-1-carbothioamide (CID 141244951) is 2-(2,5-dimethylphenyl)piperidine-1-carbothioamide.
What is the SMILES notation for 2-(2,5-dimethylphenyl)piperidine-1-carbothioamide?
The canonical SMILES for 2-(2,5-dimethylphenyl)piperidine-1-carbothioamide is Cc1ccc(C)c(C2CCCCN2C(N)=S)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)piperidine-1-carbothioamide?
The InChIKey is SGPXNYICQVIDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S/c1-10-6-7-11(2)12(9-10)13-5-3-4-8-16(13)14(15)17/h6-7,9,13H,3-5,8H2,1-2H3,(H2,15,17).
What are the key properties of 2-(2,5-dimethylphenyl)piperidine-1-carbothioamide?
2-(2,5-dimethylphenyl)piperidine-1-carbothioamide has a molecular weight of 248.39 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)piperidine-1-carbothioamide is sourced from PubChem (CID 141244951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).