5-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide

C17H16FN3S — CID 11602080

IUPAC5-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESCc1ccc(C2CC(c3ccc(F)cc3)=NN2C(N)=S)cc1
InChIInChI=1S/C17H16FN3S/c1-11-2-4-13(5-3-11)16-10-15(20-21(16)17(19)22)12-6-8-14(18)9-7-12/h2-9,16H,10H2,1H3,(H2,19,22)
InChIKeyOAFOIZLJFMIKPR-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.53
Rot. Bonds2

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

5-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 11602080) has the molecular formula C17H16FN3S and a molecular weight of 313.40 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name5-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide
PubChem CID11602080
Molecular FormulaC17H16FN3S
Molecular Weight313.40 g/mol
Exact Mass313.10
IUPAC Name5-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESCc1ccc(C2CC(c3ccc(F)cc3)=NN2C(N)=S)cc1
InChIInChI=1S/C17H16FN3S/c1-11-2-4-13(5-3-11)16-10-15(20-21(16)17(19)22)12-6-8-14(18)9-7-12/h2-9,16H,10H2,1H3,(H2,19,22)
InChIKeyOAFOIZLJFMIKPR-UHFFFAOYSA-N
XLogP3.53
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 5-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide (CID 11602080) is 5-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 5-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 5-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide is Cc1ccc(C2CC(c3ccc(F)cc3)=NN2C(N)=S)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is OAFOIZLJFMIKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3S/c1-11-2-4-13(5-3-11)16-10-15(20-21(16)17(19)22)12-6-8-14(18)9-7-12/h2-9,16H,10H2,1H3,(H2,19,22).
What are the key properties of 5-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide?
5-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 313.40 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 11602080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).