5-(4-bromophenyl)-3-(4-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide

C23H20BrN3OS — CID 2953364

IUPAC5-(4-bromophenyl)-3-(4-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1ccc(C2CC(c3ccc(Br)cc3)=NN2C(=S)Nc2ccccc2)cc1
InChIInChI=1S/C23H20BrN3OS/c1-28-20-13-9-17(10-14-20)22-15-21(16-7-11-18(24)12-8-16)26-27(22)23(29)25-19-5-3-2-4-6-19/h2-14,22H,15H2,1H3,(H,25,29)
InChIKeyPOKYFHULMBELKE-UHFFFAOYSA-N
MW466.40 g/mol
LogP6.01
Rot. Bonds4

About 5-(4-bromophenyl)-3-(4-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide

5-(4-bromophenyl)-3-(4-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 2953364) has the molecular formula C23H20BrN3OS and a molecular weight of 466.40 g/mol. Its IUPAC name is 5-(4-bromophenyl)-3-(4-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name5-(4-bromophenyl)-3-(4-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID2953364
Molecular FormulaC23H20BrN3OS
Molecular Weight466.40 g/mol
Exact Mass465.05
IUPAC Name5-(4-bromophenyl)-3-(4-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1ccc(C2CC(c3ccc(Br)cc3)=NN2C(=S)Nc2ccccc2)cc1
InChIInChI=1S/C23H20BrN3OS/c1-28-20-13-9-17(10-14-20)22-15-21(16-7-11-18(24)12-8-16)26-27(22)23(29)25-19-5-3-2-4-6-19/h2-14,22H,15H2,1H3,(H,25,29)
InChIKeyPOKYFHULMBELKE-UHFFFAOYSA-N
XLogP6.01
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.40
LogP ≤ 56.01
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-bromophenyl)-3-(4-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 5-(4-bromophenyl)-3-(4-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide (CID 2953364) is 5-(4-bromophenyl)-3-(4-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 5-(4-bromophenyl)-3-(4-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 5-(4-bromophenyl)-3-(4-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide is COc1ccc(C2CC(c3ccc(Br)cc3)=NN2C(=S)Nc2ccccc2)cc1.
What is the InChIKey of 5-(4-bromophenyl)-3-(4-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is POKYFHULMBELKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3OS/c1-28-20-13-9-17(10-14-20)22-15-21(16-7-11-18(24)12-8-16)26-27(22)23(29)25-19-5-3-2-4-6-19/h2-14,22H,15H2,1H3,(H,25,29).
What are the key properties of 5-(4-bromophenyl)-3-(4-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide?
5-(4-bromophenyl)-3-(4-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 466.40 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-3-(4-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 2953364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).