[2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] piperidine-1-carbodithioate

C21H22FN3OS3 — CID 92965945

About [2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] piperidine-1-carbodithioate

[2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] piperidine-1-carbodithioate (PubChem CID 92965945) has the molecular formula C21H22FN3OS3 and a molecular weight of 447.63 g/mol. Its IUPAC name is [2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] piperidine-1-carbodithioate.

Molecular Properties

• Compound Name: [2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] piperidine-1-carbodithioate
• PubChem CID: 92965945
• Molecular Formula: C21H22FN3OS3
• Molecular Weight: 447.63 g/mol
• Exact Mass: 447.09
• IUPAC Name: [2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] piperidine-1-carbodithioate
• SMILES: O=C(CSC(=S)N1CCCCC1)N1N=C(c2cccs2)C[C@H]1c1ccc(F)cc1
• InChI: InChI=1S/C21H22FN3OS3/c22-16-8-6-15(7-9-16)18-13-17(19-5-4-12-28-19)23-25(18)20(26)14-29-21(27)24-10-2-1-3-11-24/h4-9,12,18H,1-3,10-11,13-14H2/t18-/m0/s1
• InChIKey: MNSCDGRDUHDQRO-SFHVURJKSA-N
• XLogP: 5.07
• TPSA: 35.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.63
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] piperidine-1-carbodithioate?

The IUPAC name of [2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] piperidine-1-carbodithioate (CID 92965945) is [2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] piperidine-1-carbodithioate.

What is the SMILES notation for [2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] piperidine-1-carbodithioate?

The canonical SMILES for [2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] piperidine-1-carbodithioate is O=C(CSC(=S)N1CCCCC1)N1N=C(c2cccs2)C[C@H]1c1ccc(F)cc1.

What is the InChIKey of [2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] piperidine-1-carbodithioate?

The InChIKey is MNSCDGRDUHDQRO-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22FN3OS3/c22-16-8-6-15(7-9-16)18-13-17(19-5-4-12-28-19)23-25(18)20(26)14-29-21(27)24-10-2-1-3-11-24/h4-9,12,18H,1-3,10-11,13-14H2/t18-/m0/s1.

What are the key properties of [2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] piperidine-1-carbodithioate?

[2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] piperidine-1-carbodithioate has a molecular weight of 447.63 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] piperidine-1-carbodithioate is sourced from PubChem (CID 92965945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).