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

C20H20FN3O2S3 — CID 94036555

IUPAC[2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] morpholine-4-carbodithioate
SMILESO=C(CSC(=S)N1CCOCC1)N1N=C(c2cccs2)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C20H20FN3O2S3/c21-15-5-3-14(4-6-15)17-12-16(18-2-1-11-28-18)22-24(17)19(25)13-29-20(27)23-7-9-26-10-8-23/h1-6,11,17H,7-10,12-13H2/t17-/m0/s1
InChIKeyJUICZQJITVKXJM-KRWDZBQOSA-N
MW449.60 g/mol
LogP3.92
Rot. Bonds4

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

[2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] morpholine-4-carbodithioate (PubChem CID 94036555) has the molecular formula C20H20FN3O2S3 and a molecular weight of 449.60 g/mol. Its IUPAC name is [2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] morpholine-4-carbodithioate.

Molecular Properties

Compound Name[2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] morpholine-4-carbodithioate
PubChem CID94036555
Molecular FormulaC20H20FN3O2S3
Molecular Weight449.60 g/mol
Exact Mass449.07
IUPAC Name[2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] morpholine-4-carbodithioate
SMILESO=C(CSC(=S)N1CCOCC1)N1N=C(c2cccs2)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C20H20FN3O2S3/c21-15-5-3-14(4-6-15)17-12-16(18-2-1-11-28-18)22-24(17)19(25)13-29-20(27)23-7-9-26-10-8-23/h1-6,11,17H,7-10,12-13H2/t17-/m0/s1
InChIKeyJUICZQJITVKXJM-KRWDZBQOSA-N
XLogP3.92
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] piperidine-1-carbodithioate
CID 92965945
[2-oxo-2-[(3R)-3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethyl] pyrrolidine-1-carbodithioate
CID 92965992
[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] piperidine-1-carbodithioate
CID 5270937
[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] thiomorpholine-4-carbodithioate
CID 45356677
1-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 972271
1-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 1419671
4-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 839196
4-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 839198
2-cyclohexylsulfanyl-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 23851097
1-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-methylphenyl)sulfanylethanone
CID 7157555
N-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide
CID 93130687
N-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide
CID 51067612

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] morpholine-4-carbodithioate?
The IUPAC name of [2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] morpholine-4-carbodithioate (CID 94036555) is [2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] morpholine-4-carbodithioate.
What is the SMILES notation for [2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] morpholine-4-carbodithioate?
The canonical SMILES for [2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] morpholine-4-carbodithioate is O=C(CSC(=S)N1CCOCC1)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] morpholine-4-carbodithioate?
The InChIKey is JUICZQJITVKXJM-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20FN3O2S3/c21-15-5-3-14(4-6-15)17-12-16(18-2-1-11-28-18)22-24(17)19(25)13-29-20(27)23-7-9-26-10-8-23/h1-6,11,17H,7-10,12-13H2/t17-/m0/s1.
What are the key properties of [2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] morpholine-4-carbodithioate?
[2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] morpholine-4-carbodithioate has a molecular weight of 449.60 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 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] morpholine-4-carbodithioate is sourced from PubChem (CID 94036555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).