3-(4-fluorophenyl)-N-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide

C20H16FN3S2 — CID 3748579

IUPAC3-(4-fluorophenyl)-N-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESFc1ccc(C2CC(c3cccs3)=NN2C(=S)Nc2ccccc2)cc1
InChIInChI=1S/C20H16FN3S2/c21-15-10-8-14(9-11-15)18-13-17(19-7-4-12-26-19)23-24(18)20(25)22-16-5-2-1-3-6-16/h1-12,18H,13H2,(H,22,25)
InChIKeyVGJUVRAFRKWCDN-UHFFFAOYSA-N
MW381.50 g/mol
LogP5.44
Rot. Bonds3

About 3-(4-fluorophenyl)-N-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide

3-(4-fluorophenyl)-N-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 3748579) has the molecular formula C20H16FN3S2 and a molecular weight of 381.50 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID3748579
Molecular FormulaC20H16FN3S2
Molecular Weight381.50 g/mol
Exact Mass381.08
IUPAC Name3-(4-fluorophenyl)-N-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESFc1ccc(C2CC(c3cccs3)=NN2C(=S)Nc2ccccc2)cc1
InChIInChI=1S/C20H16FN3S2/c21-15-10-8-14(9-11-15)18-13-17(19-7-4-12-26-19)23-24(18)20(25)22-16-5-2-1-3-6-16/h1-12,18H,13H2,(H,22,25)
InChIKeyVGJUVRAFRKWCDN-UHFFFAOYSA-N
XLogP5.44
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.50
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 50998327
(3S)-3-(4-fluorophenyl)-2-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole
CID 7263592
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
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
5-(4-bromophenyl)-N,3-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 3944785
3-(4-methoxyphenyl)-N-methyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 3143569
(3S)-3-(4-bromophenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 25333821
[2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] piperidine-1-carbodithioate
CID 92965945
3-(3-fluorophenyl)-N-phenyl-5-thiophen-3-yl-3,4-dihydropyrazole-2-carbothioamide
CID 86820169
[2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] morpholine-4-carbodithioate
CID 94036555

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 3-(4-fluorophenyl)-N-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide (CID 3748579) is 3-(4-fluorophenyl)-N-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide is Fc1ccc(C2CC(c3cccs3)=NN2C(=S)Nc2ccccc2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-N-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is VGJUVRAFRKWCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3S2/c21-15-10-8-14(9-11-15)18-13-17(19-7-4-12-26-19)23-24(18)20(25)22-16-5-2-1-3-6-16/h1-12,18H,13H2,(H,22,25).
What are the key properties of 3-(4-fluorophenyl)-N-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
3-(4-fluorophenyl)-N-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 381.50 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 3748579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).