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

C21H19N3OS2 — CID 10905291

IUPAC5-(4-methoxyphenyl)-N-phenyl-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1ccc(C2=NN(C(=S)Nc3ccccc3)C(c3cccs3)C2)cc1
InChIInChI=1S/C21H19N3OS2/c1-25-17-11-9-15(10-12-17)18-14-19(20-8-5-13-27-20)24(23-18)21(26)22-16-6-3-2-4-7-16/h2-13,19H,14H2,1H3,(H,22,26)
InChIKeyXDXREFQWXCJOGA-UHFFFAOYSA-N
MW393.54 g/mol
LogP5.30
Rot. Bonds4

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

5-(4-methoxyphenyl)-N-phenyl-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 10905291) has the molecular formula C21H19N3OS2 and a molecular weight of 393.54 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-N-phenyl-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-N-phenyl-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID10905291
Molecular FormulaC21H19N3OS2
Molecular Weight393.54 g/mol
Exact Mass393.10
IUPAC Name5-(4-methoxyphenyl)-N-phenyl-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1ccc(C2=NN(C(=S)Nc3ccccc3)C(c3cccs3)C2)cc1
InChIInChI=1S/C21H19N3OS2/c1-25-17-11-9-15(10-12-17)18-14-19(20-8-5-13-27-20)24(23-18)21(26)22-16-6-3-2-4-7-16/h2-13,19H,14H2,1H3,(H,22,26)
InChIKeyXDXREFQWXCJOGA-UHFFFAOYSA-N
XLogP5.30
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.54
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-5-(4-methoxyphenyl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 1330298
(3R)-3-(4-methoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 7087817
5-(4-methoxyphenyl)-3-(2-nitrophenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 102564237
3-(2-methoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 3283633
(2S)-N-(4-methoxyphenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide
CID 8658799
N-(4-methylphenyl)-3-[4-[2-[(4-methylphenyl)carbamothioyl]-5-phenyl-3,4-dihydropyrazol-3-yl]phenyl]-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 25197680
3-(furan-2-yl)-5-(4-methylphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 2952207
3-(4-methoxyphenyl)-N-methyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 3143569
(3S)-3-(4-bromophenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 25333821
3-(4-fluorophenyl)-N-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 3748579
(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 7357012
N-[4-[2-(benzenesulfonyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]acetamide
CID 42956565

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-N-phenyl-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 5-(4-methoxyphenyl)-N-phenyl-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide (CID 10905291) is 5-(4-methoxyphenyl)-N-phenyl-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 5-(4-methoxyphenyl)-N-phenyl-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 5-(4-methoxyphenyl)-N-phenyl-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide is COc1ccc(C2=NN(C(=S)Nc3ccccc3)C(c3cccs3)C2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-N-phenyl-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is XDXREFQWXCJOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS2/c1-25-17-11-9-15(10-12-17)18-14-19(20-8-5-13-27-20)24(23-18)21(26)22-16-6-3-2-4-7-16/h2-13,19H,14H2,1H3,(H,22,26).
What are the key properties of 5-(4-methoxyphenyl)-N-phenyl-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
5-(4-methoxyphenyl)-N-phenyl-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 393.54 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-N-phenyl-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 10905291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).