3-(2,5-dimethoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide

C24H23N3O2S — CID 3737466

IUPAC3-(2,5-dimethoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1ccc(OC)c(C2CC(c3ccccc3)=NN2C(=S)Nc2ccccc2)c1
InChIInChI=1S/C24H23N3O2S/c1-28-19-13-14-23(29-2)20(15-19)22-16-21(17-9-5-3-6-10-17)26-27(22)24(30)25-18-11-7-4-8-12-18/h3-15,22H,16H2,1-2H3,(H,25,30)
InChIKeyITMCKEBPHKUZQR-UHFFFAOYSA-N
MW417.53 g/mol
LogP5.25
Rot. Bonds5

About 3-(2,5-dimethoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide

3-(2,5-dimethoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 3737466) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is 3-(2,5-dimethoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name3-(2,5-dimethoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID3737466
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC Name3-(2,5-dimethoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1ccc(OC)c(C2CC(c3ccccc3)=NN2C(=S)Nc2ccccc2)c1
InChIInChI=1S/C24H23N3O2S/c1-28-19-13-14-23(29-2)20(15-19)22-16-21(17-9-5-3-6-10-17)26-27(22)24(30)25-18-11-7-4-8-12-18/h3-15,22H,16H2,1-2H3,(H,25,30)
InChIKeyITMCKEBPHKUZQR-UHFFFAOYSA-N
XLogP5.25
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-(2,5-dimethoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 3-(2,5-dimethoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide (CID 3737466) is 3-(2,5-dimethoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 3-(2,5-dimethoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 3-(2,5-dimethoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide is COc1ccc(OC)c(C2CC(c3ccccc3)=NN2C(=S)Nc2ccccc2)c1.
What is the InChIKey of 3-(2,5-dimethoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is ITMCKEBPHKUZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S/c1-28-19-13-14-23(29-2)20(15-19)22-16-21(17-9-5-3-6-10-17)26-27(22)24(30)25-18-11-7-4-8-12-18/h3-15,22H,16H2,1-2H3,(H,25,30).
What are the key properties of 3-(2,5-dimethoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide?
3-(2,5-dimethoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 417.53 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 3737466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).