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

C14H18BrClN2S — CID 19654017

IUPACN-(4-bromo-2-chlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide
SMILESCC1CCCC(C)N1C(=S)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C14H18BrClN2S/c1-9-4-3-5-10(2)18(9)14(19)17-13-7-6-11(15)8-12(13)16/h6-10H,3-5H2,1-2H3,(H,17,19)
InChIKeyYURLSIQZHNDWFL-UHFFFAOYSA-N
MW361.74 g/mol
LogP5.06
Rot. Bonds1

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

N-(4-bromo-2-chlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide (PubChem CID 19654017) has the molecular formula C14H18BrClN2S and a molecular weight of 361.74 g/mol. Its IUPAC name is N-(4-bromo-2-chlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-bromo-2-chlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide
PubChem CID19654017
Molecular FormulaC14H18BrClN2S
Molecular Weight361.74 g/mol
Exact Mass360.01
IUPAC NameN-(4-bromo-2-chlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide
SMILESCC1CCCC(C)N1C(=S)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C14H18BrClN2S/c1-9-4-3-5-10(2)18(9)14(19)17-13-7-6-11(15)8-12(13)16/h6-10H,3-5H2,1-2H3,(H,17,19)
InChIKeyYURLSIQZHNDWFL-UHFFFAOYSA-N
XLogP5.06
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.74
LogP ≤ 55.06
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-(2,5-dichlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide
CID 19654001
N-(4-bromophenyl)-2,6-dimethylpiperidine-1-carbothioamide
CID 17381839
(2S,6S)-N-(4-bromo-2-chlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide
CID 40722816
(2R,6R)-N-(3,4-dichlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide
CID 40642543
3-[(4-bromo-2-chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63788537
(3R)-N-(4-bromo-2-chlorophenyl)-3-methylpiperidine-1-carboxamide
CID 40635770
(4-bromo-2-chlorophenyl)thiourea
CID 43168183
1-(2,4-dichlorophenyl)-3-(2,6-dimethylpiperidin-1-yl)thiourea
CID 4139413
N-(4-bromo-2-chlorophenyl)-4-methylpiperidine-1-carboxamide
CID 17262885
1-[(4-bromo-2-chlorophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid
CID 107071299
5-bromo-2-[(2,6-dimethylpiperidine-1-carbonyl)amino]benzoic acid
CID 62074006
N-(4-bromo-2-chlorophenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide
CID 17374190

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-chlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide?
The IUPAC name of N-(4-bromo-2-chlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide (CID 19654017) is N-(4-bromo-2-chlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide.
What is the SMILES notation for N-(4-bromo-2-chlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide?
The canonical SMILES for N-(4-bromo-2-chlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide is CC1CCCC(C)N1C(=S)Nc1ccc(Br)cc1Cl.
What is the InChIKey of N-(4-bromo-2-chlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide?
The InChIKey is YURLSIQZHNDWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClN2S/c1-9-4-3-5-10(2)18(9)14(19)17-13-7-6-11(15)8-12(13)16/h6-10H,3-5H2,1-2H3,(H,17,19).
What are the key properties of N-(4-bromo-2-chlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide?
N-(4-bromo-2-chlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide has a molecular weight of 361.74 g/mol, XLogP of 5.06, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-chlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide is sourced from PubChem (CID 19654017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).