4,5-bis(4-fluorophenyl)-N-(4-phenoxyphenyl)-1,3-dihydropyrazole-2-carbothioamide

C28H21F2N3OS — CID 88642585

IUPAC4,5-bis(4-fluorophenyl)-N-(4-phenoxyphenyl)-1,3-dihydropyrazole-2-carbothioamide
SMILESFc1ccc(C2=C(c3ccc(F)cc3)NN(C(=S)Nc3ccc(Oc4ccccc4)cc3)C2)cc1
InChIInChI=1S/C28H21F2N3OS/c29-21-10-6-19(7-11-21)26-18-33(32-27(26)20-8-12-22(30)13-9-20)28(35)31-23-14-16-25(17-15-23)34-24-4-2-1-3-5-24/h1-17,32H,18H2,(H,31,35)
InChIKeyBLPCCYYTVVCRKR-UHFFFAOYSA-N
MW485.56 g/mol
LogP6.84
Rot. Bonds5

About 4,5-bis(4-fluorophenyl)-N-(4-phenoxyphenyl)-1,3-dihydropyrazole-2-carbothioamide

4,5-bis(4-fluorophenyl)-N-(4-phenoxyphenyl)-1,3-dihydropyrazole-2-carbothioamide (PubChem CID 88642585) has the molecular formula C28H21F2N3OS and a molecular weight of 485.56 g/mol. Its IUPAC name is 4,5-bis(4-fluorophenyl)-N-(4-phenoxyphenyl)-1,3-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name4,5-bis(4-fluorophenyl)-N-(4-phenoxyphenyl)-1,3-dihydropyrazole-2-carbothioamide
PubChem CID88642585
Molecular FormulaC28H21F2N3OS
Molecular Weight485.56 g/mol
Exact Mass485.14
IUPAC Name4,5-bis(4-fluorophenyl)-N-(4-phenoxyphenyl)-1,3-dihydropyrazole-2-carbothioamide
SMILESFc1ccc(C2=C(c3ccc(F)cc3)NN(C(=S)Nc3ccc(Oc4ccccc4)cc3)C2)cc1
InChIInChI=1S/C28H21F2N3OS/c29-21-10-6-19(7-11-21)26-18-33(32-27(26)20-8-12-22(30)13-9-20)28(35)31-23-14-16-25(17-15-23)34-24-4-2-1-3-5-24/h1-17,32H,18H2,(H,31,35)
InChIKeyBLPCCYYTVVCRKR-UHFFFAOYSA-N
XLogP6.84
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.56
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(4-fluorophenyl)-N-(4-phenoxyphenyl)-1,3-dihydropyrazole-2-carbothioamide?
The IUPAC name of 4,5-bis(4-fluorophenyl)-N-(4-phenoxyphenyl)-1,3-dihydropyrazole-2-carbothioamide (CID 88642585) is 4,5-bis(4-fluorophenyl)-N-(4-phenoxyphenyl)-1,3-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 4,5-bis(4-fluorophenyl)-N-(4-phenoxyphenyl)-1,3-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 4,5-bis(4-fluorophenyl)-N-(4-phenoxyphenyl)-1,3-dihydropyrazole-2-carbothioamide is Fc1ccc(C2=C(c3ccc(F)cc3)NN(C(=S)Nc3ccc(Oc4ccccc4)cc3)C2)cc1.
What is the InChIKey of 4,5-bis(4-fluorophenyl)-N-(4-phenoxyphenyl)-1,3-dihydropyrazole-2-carbothioamide?
The InChIKey is BLPCCYYTVVCRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F2N3OS/c29-21-10-6-19(7-11-21)26-18-33(32-27(26)20-8-12-22(30)13-9-20)28(35)31-23-14-16-25(17-15-23)34-24-4-2-1-3-5-24/h1-17,32H,18H2,(H,31,35).
What are the key properties of 4,5-bis(4-fluorophenyl)-N-(4-phenoxyphenyl)-1,3-dihydropyrazole-2-carbothioamide?
4,5-bis(4-fluorophenyl)-N-(4-phenoxyphenyl)-1,3-dihydropyrazole-2-carbothioamide has a molecular weight of 485.56 g/mol, XLogP of 6.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(4-fluorophenyl)-N-(4-phenoxyphenyl)-1,3-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 88642585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).