5-(4-fluorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazole-2-carbothioamide

C14H12FN3OS — CID 11630659

IUPAC5-(4-fluorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazole-2-carbothioamide
SMILESNC(=S)N1N=C(c2ccc(F)cc2)CC1c1ccco1
InChIInChI=1S/C14H12FN3OS/c15-10-5-3-9(4-6-10)11-8-12(13-2-1-7-19-13)18(17-11)14(16)20/h1-7,12H,8H2,(H2,16,20)
InChIKeyMAMDYOIVAVDENG-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.81
Rot. Bonds2

About 5-(4-fluorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazole-2-carbothioamide

5-(4-fluorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 11630659) has the molecular formula C14H12FN3OS and a molecular weight of 289.34 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name5-(4-fluorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazole-2-carbothioamide
PubChem CID11630659
Molecular FormulaC14H12FN3OS
Molecular Weight289.34 g/mol
Exact Mass289.07
IUPAC Name5-(4-fluorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazole-2-carbothioamide
SMILESNC(=S)N1N=C(c2ccc(F)cc2)CC1c1ccco1
InChIInChI=1S/C14H12FN3OS/c15-10-5-3-9(4-6-10)11-8-12(13-2-1-7-19-13)18(17-11)14(16)20/h1-7,12H,8H2,(H2,16,20)
InChIKeyMAMDYOIVAVDENG-UHFFFAOYSA-N
XLogP2.81
TPSA54.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.81
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 5-(4-fluorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 5-(4-fluorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazole-2-carbothioamide (CID 11630659) is 5-(4-fluorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 5-(4-fluorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 5-(4-fluorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazole-2-carbothioamide is NC(=S)N1N=C(c2ccc(F)cc2)CC1c1ccco1.
What is the InChIKey of 5-(4-fluorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is MAMDYOIVAVDENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3OS/c15-10-5-3-9(4-6-10)11-8-12(13-2-1-7-19-13)18(17-11)14(16)20/h1-7,12H,8H2,(H2,16,20).
What are the key properties of 5-(4-fluorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazole-2-carbothioamide?
5-(4-fluorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 289.34 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 11630659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).