N-(2,4-dichlorophenyl)piperidine-1-carbothioamide

C12H14Cl2N2S — CID 882668

IUPACN-(2,4-dichlorophenyl)piperidine-1-carbothioamide
SMILESS=C(Nc1ccc(Cl)cc1Cl)N1CCCCC1
InChIInChI=1S/C12H14Cl2N2S/c13-9-4-5-11(10(14)8-9)15-12(17)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7H2,(H,15,17)
InChIKeyWFWNEUHFWIIRIP-UHFFFAOYSA-N
MW289.23 g/mol
LogP4.18
Rot. Bonds1

About N-(2,4-dichlorophenyl)piperidine-1-carbothioamide

N-(2,4-dichlorophenyl)piperidine-1-carbothioamide (PubChem CID 882668) has the molecular formula C12H14Cl2N2S and a molecular weight of 289.23 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)piperidine-1-carbothioamide
PubChem CID882668
Molecular FormulaC12H14Cl2N2S
Molecular Weight289.23 g/mol
Exact Mass288.03
IUPAC NameN-(2,4-dichlorophenyl)piperidine-1-carbothioamide
SMILESS=C(Nc1ccc(Cl)cc1Cl)N1CCCCC1
InChIInChI=1S/C12H14Cl2N2S/c13-9-4-5-11(10(14)8-9)15-12(17)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7H2,(H,15,17)
InChIKeyWFWNEUHFWIIRIP-UHFFFAOYSA-N
XLogP4.18
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.23
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)piperidine-1-carbothioamide?
The IUPAC name of N-(2,4-dichlorophenyl)piperidine-1-carbothioamide (CID 882668) is N-(2,4-dichlorophenyl)piperidine-1-carbothioamide.
What is the SMILES notation for N-(2,4-dichlorophenyl)piperidine-1-carbothioamide?
The canonical SMILES for N-(2,4-dichlorophenyl)piperidine-1-carbothioamide is S=C(Nc1ccc(Cl)cc1Cl)N1CCCCC1.
What is the InChIKey of N-(2,4-dichlorophenyl)piperidine-1-carbothioamide?
The InChIKey is WFWNEUHFWIIRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2S/c13-9-4-5-11(10(14)8-9)15-12(17)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7H2,(H,15,17).
What are the key properties of N-(2,4-dichlorophenyl)piperidine-1-carbothioamide?
N-(2,4-dichlorophenyl)piperidine-1-carbothioamide has a molecular weight of 289.23 g/mol, XLogP of 4.18, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)piperidine-1-carbothioamide is sourced from PubChem (CID 882668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).