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

C17H17N3OS — CID 2925408

IUPAC5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1ccc(C2=NN(C(N)=S)C(c3ccccc3)C2)cc1
InChIInChI=1S/C17H17N3OS/c1-21-14-9-7-12(8-10-14)15-11-16(20(19-15)17(18)22)13-5-3-2-4-6-13/h2-10,16H,11H2,1H3,(H2,18,22)
InChIKeyFVLMPRHVNJXADJ-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.09
Rot. Bonds3

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

5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 2925408) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID2925408
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1ccc(C2=NN(C(N)=S)C(c3ccccc3)C2)cc1
InChIInChI=1S/C17H17N3OS/c1-21-14-9-7-12(8-10-14)15-11-16(20(19-15)17(18)22)13-5-3-2-4-6-13/h2-10,16H,11H2,1H3,(H2,18,22)
InChIKeyFVLMPRHVNJXADJ-UHFFFAOYSA-N
XLogP3.09
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.09
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-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide (CID 2925408) is 5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide is COc1ccc(C2=NN(C(N)=S)C(c3ccccc3)C2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is FVLMPRHVNJXADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-21-14-9-7-12(8-10-14)15-11-16(20(19-15)17(18)22)13-5-3-2-4-6-13/h2-10,16H,11H2,1H3,(H2,18,22).
What are the key properties of 5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide?
5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 311.41 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 2925408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).