3-(3,4-dimethoxyphenyl)-N-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide

C22H21N3O2S2 — CID 2953172

IUPAC3-(3,4-dimethoxyphenyl)-N-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1ccc(C2CC(c3cccs3)=NN2C(=S)Nc2ccccc2)cc1OC
InChIInChI=1S/C22H21N3O2S2/c1-26-19-11-10-15(13-20(19)27-2)18-14-17(21-9-6-12-29-21)24-25(18)22(28)23-16-7-4-3-5-8-16/h3-13,18H,14H2,1-2H3,(H,23,28)
InChIKeyLCAFJKXAZFKFRV-UHFFFAOYSA-N
MW423.56 g/mol
LogP5.31
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-N-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide

3-(3,4-dimethoxyphenyl)-N-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 2953172) has the molecular formula C22H21N3O2S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID2953172
Molecular FormulaC22H21N3O2S2
Molecular Weight423.56 g/mol
Exact Mass423.11
IUPAC Name3-(3,4-dimethoxyphenyl)-N-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1ccc(C2CC(c3cccs3)=NN2C(=S)Nc2ccccc2)cc1OC
InChIInChI=1S/C22H21N3O2S2/c1-26-19-11-10-15(13-20(19)27-2)18-14-17(21-9-6-12-29-21)24-25(18)22(28)23-16-7-4-3-5-8-16/h3-13,18H,14H2,1-2H3,(H,23,28)
InChIKeyLCAFJKXAZFKFRV-UHFFFAOYSA-N
XLogP5.31
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(3,4-dimethoxyphenyl)-N-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide (CID 2953172) is 3-(3,4-dimethoxyphenyl)-N-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide is COc1ccc(C2CC(c3cccs3)=NN2C(=S)Nc2ccccc2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is LCAFJKXAZFKFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S2/c1-26-19-11-10-15(13-20(19)27-2)18-14-17(21-9-6-12-29-21)24-25(18)22(28)23-16-7-4-3-5-8-16/h3-13,18H,14H2,1-2H3,(H,23,28).
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
3-(3,4-dimethoxyphenyl)-N-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 423.56 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 2953172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).