4-benzyl-N-(2,4,5-trichlorophenyl)piperidine-1-carbothioamide

C19H19Cl3N2S — CID 134103063

IUPAC4-benzyl-N-(2,4,5-trichlorophenyl)piperidine-1-carbothioamide
SMILESS=C(Nc1cc(Cl)c(Cl)cc1Cl)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C19H19Cl3N2S/c20-15-11-17(22)18(12-16(15)21)23-19(25)24-8-6-14(7-9-24)10-13-4-2-1-3-5-13/h1-5,11-12,14H,6-10H2,(H,23,25)
InChIKeyOKQOWGYLOGFWOE-UHFFFAOYSA-N
MW413.80 g/mol
LogP6.30
Rot. Bonds3

About 4-benzyl-N-(2,4,5-trichlorophenyl)piperidine-1-carbothioamide

4-benzyl-N-(2,4,5-trichlorophenyl)piperidine-1-carbothioamide (PubChem CID 134103063) has the molecular formula C19H19Cl3N2S and a molecular weight of 413.80 g/mol. Its IUPAC name is 4-benzyl-N-(2,4,5-trichlorophenyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-benzyl-N-(2,4,5-trichlorophenyl)piperidine-1-carbothioamide
PubChem CID134103063
Molecular FormulaC19H19Cl3N2S
Molecular Weight413.80 g/mol
Exact Mass412.03
IUPAC Name4-benzyl-N-(2,4,5-trichlorophenyl)piperidine-1-carbothioamide
SMILESS=C(Nc1cc(Cl)c(Cl)cc1Cl)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C19H19Cl3N2S/c20-15-11-17(22)18(12-16(15)21)23-19(25)24-8-6-14(7-9-24)10-13-4-2-1-3-5-13/h1-5,11-12,14H,6-10H2,(H,23,25)
InChIKeyOKQOWGYLOGFWOE-UHFFFAOYSA-N
XLogP6.30
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.80
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-benzyl-N-(3,4-dichlorophenyl)piperidine-1-carbothioamide
CID 3383275
4-benzyl-N-(5-chloro-2-methylphenyl)piperidine-1-carbothioamide
CID 19654170
dimethyl 2-[(4-benzylpiperidine-1-carbothioyl)amino]benzene-1,4-dicarboxylate
CID 46506367
2-(4-benzylpiperidin-1-yl)-N-(2,5-dichlorophenyl)-2-oxoacetamide
CID 108500909
4-benzyl-N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide
CID 17298095
4-benzyl-N-prop-2-enylpiperidine-1-carbothioamide
CID 19654179
1-(4-benzylpiperidine-1-carbonyl)-N-(2-chlorophenyl)cyclopropane-1-carboxamide
CID 108979998
1-(1-benzylpiperidin-4-yl)-3-(2,4,5-trichlorophenyl)urea
CID 23825400
4-benzyl-N-phenylpiperidine-1-carboxamide
CID 5064762
N-(2,4-dichlorophenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
CID 17372749
2-[1-[(3,4-dichlorophenyl)carbamothioyl]piperidin-4-yl]acetic acid
CID 143208421
1-(4-benzylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108942003

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-(2,4,5-trichlorophenyl)piperidine-1-carbothioamide?
The IUPAC name of 4-benzyl-N-(2,4,5-trichlorophenyl)piperidine-1-carbothioamide (CID 134103063) is 4-benzyl-N-(2,4,5-trichlorophenyl)piperidine-1-carbothioamide.
What is the SMILES notation for 4-benzyl-N-(2,4,5-trichlorophenyl)piperidine-1-carbothioamide?
The canonical SMILES for 4-benzyl-N-(2,4,5-trichlorophenyl)piperidine-1-carbothioamide is S=C(Nc1cc(Cl)c(Cl)cc1Cl)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-N-(2,4,5-trichlorophenyl)piperidine-1-carbothioamide?
The InChIKey is OKQOWGYLOGFWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl3N2S/c20-15-11-17(22)18(12-16(15)21)23-19(25)24-8-6-14(7-9-24)10-13-4-2-1-3-5-13/h1-5,11-12,14H,6-10H2,(H,23,25).
What are the key properties of 4-benzyl-N-(2,4,5-trichlorophenyl)piperidine-1-carbothioamide?
4-benzyl-N-(2,4,5-trichlorophenyl)piperidine-1-carbothioamide has a molecular weight of 413.80 g/mol, XLogP of 6.30, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-(2,4,5-trichlorophenyl)piperidine-1-carbothioamide is sourced from PubChem (CID 134103063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).