N-(4-bromophenyl)-2,6-dimethylpiperidine-1-carbothioamide

C14H19BrN2S — CID 17381839

IUPACN-(4-bromophenyl)-2,6-dimethylpiperidine-1-carbothioamide
SMILESCC1CCCC(C)N1C(=S)Nc1ccc(Br)cc1
InChIInChI=1S/C14H19BrN2S/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)
InChIKeyWAROPAWZKNHESM-UHFFFAOYSA-N
MW327.29 g/mol
LogP4.41
Rot. Bonds1

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

N-(4-bromophenyl)-2,6-dimethylpiperidine-1-carbothioamide (PubChem CID 17381839) has the molecular formula C14H19BrN2S and a molecular weight of 327.29 g/mol. Its IUPAC name is N-(4-bromophenyl)-2,6-dimethylpiperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2,6-dimethylpiperidine-1-carbothioamide
PubChem CID17381839
Molecular FormulaC14H19BrN2S
Molecular Weight327.29 g/mol
Exact Mass326.05
IUPAC NameN-(4-bromophenyl)-2,6-dimethylpiperidine-1-carbothioamide
SMILESCC1CCCC(C)N1C(=S)Nc1ccc(Br)cc1
InChIInChI=1S/C14H19BrN2S/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)
InChIKeyWAROPAWZKNHESM-UHFFFAOYSA-N
XLogP4.41
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 54.41
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

(2S,6S)-N-(4-chlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide
CID 40642609
(2R,6S)-N-(4-ethoxyphenyl)-2,6-dimethylpiperidine-1-carbothioamide
CID 971234
(2R,6R)-N-(3,4-dichlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide
CID 40642543
N-(4-bromo-2-chlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide
CID 19654017
(2R,6S)-2,6-dimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide
CID 27520920
(2S,6S)-2,6-dimethyl-N-(4-morpholin-4-ylsulfonylphenyl)piperidine-1-carbothioamide
CID 27522121
N-(2,5-dichlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide
CID 19654001
(2R)-2-methyl-N-(4-methylphenyl)piperidine-1-carbothioamide
CID 8616214
N-(4-bromophenyl)-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 2655150
N-[4-[(2-methylazepane-1-carbothioyl)amino]phenyl]acetamide
CID 78962641
(2S,6R)-N-(4-aminophenyl)-2,6-dimethylpiperidine-1-carboxamide
CID 93056889
N-(4-bromophenyl)-4-[(2R)-oxolane-2-carbonyl]piperazine-1-carbothioamide
CID 1301969

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2,6-dimethylpiperidine-1-carbothioamide?
The IUPAC name of N-(4-bromophenyl)-2,6-dimethylpiperidine-1-carbothioamide (CID 17381839) is N-(4-bromophenyl)-2,6-dimethylpiperidine-1-carbothioamide.
What is the SMILES notation for N-(4-bromophenyl)-2,6-dimethylpiperidine-1-carbothioamide?
The canonical SMILES for N-(4-bromophenyl)-2,6-dimethylpiperidine-1-carbothioamide is CC1CCCC(C)N1C(=S)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2,6-dimethylpiperidine-1-carbothioamide?
The InChIKey is WAROPAWZKNHESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2S/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).
What are the key properties of N-(4-bromophenyl)-2,6-dimethylpiperidine-1-carbothioamide?
N-(4-bromophenyl)-2,6-dimethylpiperidine-1-carbothioamide has a molecular weight of 327.29 g/mol, XLogP of 4.41, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2,6-dimethylpiperidine-1-carbothioamide is sourced from PubChem (CID 17381839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).