(2S,6S)-N-(4-chlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide

C14H19ClN2S — CID 40642609

IUPAC(2S,6S)-N-(4-chlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide
SMILESC[C@H]1CCC[C@H](C)N1C(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H19ClN2S/c1-10-4-3-5-11(2)17(10)14(18)16-13-8-6-12(15)7-9-13/h6-11H,3-5H2,1-2H3,(H,16,18)/t10-,11-/m0/s1
InChIKeyJPZBWHJKHSZIBM-QWRGUYRKSA-N
MW282.84 g/mol
LogP4.30
Rot. Bonds1

About (2S,6S)-N-(4-chlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide

(2S,6S)-N-(4-chlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide (PubChem CID 40642609) has the molecular formula C14H19ClN2S and a molecular weight of 282.84 g/mol. Its IUPAC name is (2S,6S)-N-(4-chlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide.

Molecular Properties

Compound Name(2S,6S)-N-(4-chlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide
PubChem CID40642609
Molecular FormulaC14H19ClN2S
Molecular Weight282.84 g/mol
Exact Mass282.10
IUPAC Name(2S,6S)-N-(4-chlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide
SMILESC[C@H]1CCC[C@H](C)N1C(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H19ClN2S/c1-10-4-3-5-11(2)17(10)14(18)16-13-8-6-12(15)7-9-13/h6-11H,3-5H2,1-2H3,(H,16,18)/t10-,11-/m0/s1
InChIKeyJPZBWHJKHSZIBM-QWRGUYRKSA-N
XLogP4.30
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.84
LogP ≤ 54.30
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

N-(4-bromophenyl)-2,6-dimethylpiperidine-1-carbothioamide
CID 17381839
(2R,6R)-N-(3,4-dichlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide
CID 40642543
N-(2,5-dichlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide
CID 19654001
N-(4-chlorophenyl)-2-methylazepane-1-carbothioamide
CID 78962558
(2R,6S)-N-(4-ethoxyphenyl)-2,6-dimethylpiperidine-1-carbothioamide
CID 971234
(2R,6S)-2,6-dimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide
CID 27520920
N-(4-chlorophenyl)-N'-cyclohexyl-2,6-dimethylpiperidine-1-carboximidamide
CID 44890377
(2S,6S)-2,6-dimethyl-N-(4-morpholin-4-ylsulfonylphenyl)piperidine-1-carbothioamide
CID 27522121
N-(4-bromo-2-chlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide
CID 19654017
(2R,6R)-N-(4-chlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide
CID 892891
1-N,4-N-bis(4-chlorophenyl)piperazine-1,4-dicarbothioamide
CID 4076221
N-(4-chlorophenyl)-2-[(2,6-dimethylpiperidin-1-yl)amino]acetamide
CID 83021450

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-N-(4-chlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide?
The IUPAC name of (2S,6S)-N-(4-chlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide (CID 40642609) is (2S,6S)-N-(4-chlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide.
What is the SMILES notation for (2S,6S)-N-(4-chlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide?
The canonical SMILES for (2S,6S)-N-(4-chlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide is C[C@H]1CCC[C@H](C)N1C(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of (2S,6S)-N-(4-chlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide?
The InChIKey is JPZBWHJKHSZIBM-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H19ClN2S/c1-10-4-3-5-11(2)17(10)14(18)16-13-8-6-12(15)7-9-13/h6-11H,3-5H2,1-2H3,(H,16,18)/t10-,11-/m0/s1.
What are the key properties of (2S,6S)-N-(4-chlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide?
(2S,6S)-N-(4-chlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide has a molecular weight of 282.84 g/mol, XLogP of 4.30, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-N-(4-chlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide is sourced from PubChem (CID 40642609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).