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

C16H14FN3S — CID 2949950

IUPACN-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESFc1ccc(NC(=S)N2N=CCC2c2ccccc2)cc1
InChIInChI=1S/C16H14FN3S/c17-13-6-8-14(9-7-13)19-16(21)20-15(10-11-18-20)12-4-2-1-3-5-12/h1-9,11,15H,10H2,(H,19,21)
InChIKeyQEIBHTVPODJYPT-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.96
Rot. Bonds2

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

N-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 2949950) has the molecular formula C16H14FN3S and a molecular weight of 299.37 g/mol. Its IUPAC name is N-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID2949950
Molecular FormulaC16H14FN3S
Molecular Weight299.37 g/mol
Exact Mass299.09
IUPAC NameN-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESFc1ccc(NC(=S)N2N=CCC2c2ccccc2)cc1
InChIInChI=1S/C16H14FN3S/c17-13-6-8-14(9-7-13)19-16(21)20-15(10-11-18-20)12-4-2-1-3-5-12/h1-9,11,15H,10H2,(H,19,21)
InChIKeyQEIBHTVPODJYPT-UHFFFAOYSA-N
XLogP3.96
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.96
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 N-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of N-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide (CID 2949950) is N-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for N-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for N-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide is Fc1ccc(NC(=S)N2N=CCC2c2ccccc2)cc1.
What is the InChIKey of N-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is QEIBHTVPODJYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3S/c17-13-6-8-14(9-7-13)19-16(21)20-15(10-11-18-20)12-4-2-1-3-5-12/h1-9,11,15H,10H2,(H,19,21).
What are the key properties of N-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide?
N-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 299.37 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 2949950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).