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

C20H16FN3S2 — CID 86820169

IUPAC3-(3-fluorophenyl)-N-phenyl-5-thiophen-3-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESFc1cccc(C2CC(c3ccsc3)=NN2C(=S)Nc2ccccc2)c1
InChIInChI=1S/C20H16FN3S2/c21-16-6-4-5-14(11-16)19-12-18(15-9-10-26-13-15)23-24(19)20(25)22-17-7-2-1-3-8-17/h1-11,13,19H,12H2,(H,22,25)
InChIKeyCFCJMGKXKBJAIV-UHFFFAOYSA-N
MW381.50 g/mol
LogP5.44
Rot. Bonds3

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

3-(3-fluorophenyl)-N-phenyl-5-thiophen-3-yl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 86820169) has the molecular formula C20H16FN3S2 and a molecular weight of 381.50 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-N-phenyl-5-thiophen-3-yl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name3-(3-fluorophenyl)-N-phenyl-5-thiophen-3-yl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID86820169
Molecular FormulaC20H16FN3S2
Molecular Weight381.50 g/mol
Exact Mass381.08
IUPAC Name3-(3-fluorophenyl)-N-phenyl-5-thiophen-3-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESFc1cccc(C2CC(c3ccsc3)=NN2C(=S)Nc2ccccc2)c1
InChIInChI=1S/C20H16FN3S2/c21-16-6-4-5-14(11-16)19-12-18(15-9-10-26-13-15)23-24(19)20(25)22-17-7-2-1-3-8-17/h1-11,13,19H,12H2,(H,22,25)
InChIKeyCFCJMGKXKBJAIV-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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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-N-phenyl-5-thiophen-3-yl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 3-(3-fluorophenyl)-N-phenyl-5-thiophen-3-yl-3,4-dihydropyrazole-2-carbothioamide (CID 86820169) is 3-(3-fluorophenyl)-N-phenyl-5-thiophen-3-yl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 3-(3-fluorophenyl)-N-phenyl-5-thiophen-3-yl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 3-(3-fluorophenyl)-N-phenyl-5-thiophen-3-yl-3,4-dihydropyrazole-2-carbothioamide is Fc1cccc(C2CC(c3ccsc3)=NN2C(=S)Nc2ccccc2)c1.
What is the InChIKey of 3-(3-fluorophenyl)-N-phenyl-5-thiophen-3-yl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is CFCJMGKXKBJAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3S2/c21-16-6-4-5-14(11-16)19-12-18(15-9-10-26-13-15)23-24(19)20(25)22-17-7-2-1-3-8-17/h1-11,13,19H,12H2,(H,22,25).
What are the key properties of 3-(3-fluorophenyl)-N-phenyl-5-thiophen-3-yl-3,4-dihydropyrazole-2-carbothioamide?
3-(3-fluorophenyl)-N-phenyl-5-thiophen-3-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-(3-fluorophenyl)-N-phenyl-5-thiophen-3-yl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 86820169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).