N-(2,5-dichlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide

C14H18Cl2N2S — CID 19654001

IUPACN-(2,5-dichlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide
SMILESCC1CCCC(C)N1C(=S)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C14H18Cl2N2S/c1-9-4-3-5-10(2)18(9)14(19)17-13-8-11(15)6-7-12(13)16/h6-10H,3-5H2,1-2H3,(H,17,19)
InChIKeyCHMIRDACPJMPNW-UHFFFAOYSA-N
MW317.29 g/mol
LogP4.95
Rot. Bonds1

About N-(2,5-dichlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide

N-(2,5-dichlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide (PubChem CID 19654001) has the molecular formula C14H18Cl2N2S and a molecular weight of 317.29 g/mol. Its IUPAC name is N-(2,5-dichlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,5-dichlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide
PubChem CID19654001
Molecular FormulaC14H18Cl2N2S
Molecular Weight317.29 g/mol
Exact Mass316.06
IUPAC NameN-(2,5-dichlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide
SMILESCC1CCCC(C)N1C(=S)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C14H18Cl2N2S/c1-9-4-3-5-10(2)18(9)14(19)17-13-8-11(15)6-7-12(13)16/h6-10H,3-5H2,1-2H3,(H,17,19)
InChIKeyCHMIRDACPJMPNW-UHFFFAOYSA-N
XLogP4.95
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 54.95
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,6R)-N-(3,4-dichlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide
CID 40642543
N-(4-bromo-2-chlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide
CID 19654017
N-(5-chloro-2-methylphenyl)-2-methylpiperidine-1-carbothioamide
CID 19653949
1-(2,4-dichlorophenyl)-3-(2,6-dimethylpiperidin-1-yl)thiourea
CID 4139413
(2S,6S)-N-(4-chloro-2-fluorophenyl)-2,6-dimethylpiperidine-1-carboxamide
CID 29056416
N-(4-bromophenyl)-2,6-dimethylpiperidine-1-carbothioamide
CID 17381839
N-(2,5-dichlorophenyl)-2-(3-methylpiperidin-1-yl)-2-oxoacetamide
CID 47335752
1-(2,5-dichlorophenyl)-2-(2,6-dimethylpiperidin-1-yl)ethanone
CID 43794680
2,5-dichloro-N-(2,6-dimethylcyclohexyl)aniline
CID 43097322
5-chloro-2-[(2,6-dimethylpiperidine-1-carbonyl)amino]benzoic acid
CID 61189699
N-(2,5-dichlorophenyl)-4-propylpiperazine-1-carbothioamide
CID 17284621

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dichlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide?
The IUPAC name of N-(2,5-dichlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide (CID 19654001) is N-(2,5-dichlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide.
What is the SMILES notation for N-(2,5-dichlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide?
The canonical SMILES for N-(2,5-dichlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide is CC1CCCC(C)N1C(=S)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of N-(2,5-dichlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide?
The InChIKey is CHMIRDACPJMPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2S/c1-9-4-3-5-10(2)18(9)14(19)17-13-8-11(15)6-7-12(13)16/h6-10H,3-5H2,1-2H3,(H,17,19).
What are the key properties of N-(2,5-dichlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide?
N-(2,5-dichlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide has a molecular weight of 317.29 g/mol, XLogP of 4.95, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dichlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide is sourced from PubChem (CID 19654001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).