3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide

C17H17N3S — CID 14956422

IUPAC3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCc1ccc(C2CC(c3ccccc3)=NN2C(N)=S)cc1
InChIInChI=1S/C17H17N3S/c1-12-7-9-14(10-8-12)16-11-15(19-20(16)17(18)21)13-5-3-2-4-6-13/h2-10,16H,11H2,1H3,(H2,18,21)
InChIKeyZUKKWZVDWNDOIO-UHFFFAOYSA-N
MW295.41 g/mol
LogP3.39
Rot. Bonds2

About 3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide

3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 14956422) has the molecular formula C17H17N3S and a molecular weight of 295.41 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID14956422
Molecular FormulaC17H17N3S
Molecular Weight295.41 g/mol
Exact Mass295.11
IUPAC Name3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCc1ccc(C2CC(c3ccccc3)=NN2C(N)=S)cc1
InChIInChI=1S/C17H17N3S/c1-12-7-9-14(10-8-12)16-11-15(19-20(16)17(18)21)13-5-3-2-4-6-13/h2-10,16H,11H2,1H3,(H2,18,21)
InChIKeyZUKKWZVDWNDOIO-UHFFFAOYSA-N
XLogP3.39
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide (CID 14956422) is 3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide is Cc1ccc(C2CC(c3ccccc3)=NN2C(N)=S)cc1.
What is the InChIKey of 3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is ZUKKWZVDWNDOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S/c1-12-7-9-14(10-8-12)16-11-15(19-20(16)17(18)21)13-5-3-2-4-6-13/h2-10,16H,11H2,1H3,(H2,18,21).
What are the key properties of 3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?
3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 295.41 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 14956422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).