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

C10H10FN3S — CID 46946274

IUPAC5-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESNC(=S)N1CCC(c2ccc(F)cc2)=N1
InChIInChI=1S/C10H10FN3S/c11-8-3-1-7(2-4-8)9-5-6-14(13-9)10(12)15/h1-4H,5-6H2,(H2,12,15)
InChIKeyDXDOAOUVUASDQP-UHFFFAOYSA-N
MW223.28 g/mol
LogP1.48
Rot. Bonds1

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

5-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 46946274) has the molecular formula C10H10FN3S and a molecular weight of 223.28 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name5-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide
PubChem CID46946274
Molecular FormulaC10H10FN3S
Molecular Weight223.28 g/mol
Exact Mass223.06
IUPAC Name5-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESNC(=S)N1CCC(c2ccc(F)cc2)=N1
InChIInChI=1S/C10H10FN3S/c11-8-3-1-7(2-4-8)9-5-6-14(13-9)10(12)15/h1-4H,5-6H2,(H2,12,15)
InChIKeyDXDOAOUVUASDQP-UHFFFAOYSA-N
XLogP1.48
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 51.48
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-dihydropyrazole-2-carbothioamide?
The IUPAC name of 5-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide (CID 46946274) is 5-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 5-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 5-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide is NC(=S)N1CCC(c2ccc(F)cc2)=N1.
What is the InChIKey of 5-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is DXDOAOUVUASDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN3S/c11-8-3-1-7(2-4-8)9-5-6-14(13-9)10(12)15/h1-4H,5-6H2,(H2,12,15).
What are the key properties of 5-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide?
5-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 223.28 g/mol, XLogP of 1.48, 1 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-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 46946274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).