[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl piperidine-1-carbodithioate

C16H19FN4S2 — CID 72714188

IUPAC[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl piperidine-1-carbodithioate
SMILESFc1ccccc1Cn1cc(CSC(=S)N2CCCCC2)nn1
InChIInChI=1S/C16H19FN4S2/c17-15-7-3-2-6-13(15)10-21-11-14(18-19-21)12-23-16(22)20-8-4-1-5-9-20/h2-3,6-7,11H,1,4-5,8-10,12H2
InChIKeyHTBFDEUYKNWAPH-UHFFFAOYSA-N
MW350.49 g/mol
LogP3.47
Rot. Bonds4

About [1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl piperidine-1-carbodithioate

[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl piperidine-1-carbodithioate (PubChem CID 72714188) has the molecular formula C16H19FN4S2 and a molecular weight of 350.49 g/mol. Its IUPAC name is [1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl piperidine-1-carbodithioate.

Molecular Properties

Compound Name[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl piperidine-1-carbodithioate
PubChem CID72714188
Molecular FormulaC16H19FN4S2
Molecular Weight350.49 g/mol
Exact Mass350.10
IUPAC Name[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl piperidine-1-carbodithioate
SMILESFc1ccccc1Cn1cc(CSC(=S)N2CCCCC2)nn1
InChIInChI=1S/C16H19FN4S2/c17-15-7-3-2-6-13(15)10-21-11-14(18-19-21)12-23-16(22)20-8-4-1-5-9-20/h2-3,6-7,11H,1,4-5,8-10,12H2
InChIKeyHTBFDEUYKNWAPH-UHFFFAOYSA-N
XLogP3.47
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl piperidine-1-carbodithioate?
The IUPAC name of [1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl piperidine-1-carbodithioate (CID 72714188) is [1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl piperidine-1-carbodithioate.
What is the SMILES notation for [1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl piperidine-1-carbodithioate?
The canonical SMILES for [1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl piperidine-1-carbodithioate is Fc1ccccc1Cn1cc(CSC(=S)N2CCCCC2)nn1.
What is the InChIKey of [1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl piperidine-1-carbodithioate?
The InChIKey is HTBFDEUYKNWAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4S2/c17-15-7-3-2-6-13(15)10-21-11-14(18-19-21)12-23-16(22)20-8-4-1-5-9-20/h2-3,6-7,11H,1,4-5,8-10,12H2.
What are the key properties of [1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl piperidine-1-carbodithioate?
[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl piperidine-1-carbodithioate has a molecular weight of 350.49 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl piperidine-1-carbodithioate is sourced from PubChem (CID 72714188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).