5-amino-N,3-diphenylpyrazole-1-carbothioamide

C16H14N4S — CID 10935286

IUPAC5-amino-N,3-diphenylpyrazole-1-carbothioamide
SMILESNc1cc(-c2ccccc2)nn1C(=S)Nc1ccccc1
InChIInChI=1S/C16H14N4S/c17-15-11-14(12-7-3-1-4-8-12)19-20(15)16(21)18-13-9-5-2-6-10-13/h1-11H,17H2,(H,18,21)
InChIKeyWNIJOLKBEJXUJD-UHFFFAOYSA-N
MW294.38 g/mol
LogP3.38
Rot. Bonds2

About 5-amino-N,3-diphenylpyrazole-1-carbothioamide

5-amino-N,3-diphenylpyrazole-1-carbothioamide (PubChem CID 10935286) has the molecular formula C16H14N4S and a molecular weight of 294.38 g/mol. Its IUPAC name is 5-amino-N,3-diphenylpyrazole-1-carbothioamide.

Molecular Properties

Compound Name5-amino-N,3-diphenylpyrazole-1-carbothioamide
PubChem CID10935286
Molecular FormulaC16H14N4S
Molecular Weight294.38 g/mol
Exact Mass294.09
IUPAC Name5-amino-N,3-diphenylpyrazole-1-carbothioamide
SMILESNc1cc(-c2ccccc2)nn1C(=S)Nc1ccccc1
InChIInChI=1S/C16H14N4S/c17-15-11-14(12-7-3-1-4-8-12)19-20(15)16(21)18-13-9-5-2-6-10-13/h1-11H,17H2,(H,18,21)
InChIKeyWNIJOLKBEJXUJD-UHFFFAOYSA-N
XLogP3.38
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 53.38
H-Bond Donors ≤ 52
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 5-amino-N,3-diphenylpyrazole-1-carbothioamide?
The IUPAC name of 5-amino-N,3-diphenylpyrazole-1-carbothioamide (CID 10935286) is 5-amino-N,3-diphenylpyrazole-1-carbothioamide.
What is the SMILES notation for 5-amino-N,3-diphenylpyrazole-1-carbothioamide?
The canonical SMILES for 5-amino-N,3-diphenylpyrazole-1-carbothioamide is Nc1cc(-c2ccccc2)nn1C(=S)Nc1ccccc1.
What is the InChIKey of 5-amino-N,3-diphenylpyrazole-1-carbothioamide?
The InChIKey is WNIJOLKBEJXUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4S/c17-15-11-14(12-7-3-1-4-8-12)19-20(15)16(21)18-13-9-5-2-6-10-13/h1-11H,17H2,(H,18,21).
What are the key properties of 5-amino-N,3-diphenylpyrazole-1-carbothioamide?
5-amino-N,3-diphenylpyrazole-1-carbothioamide has a molecular weight of 294.38 g/mol, XLogP of 3.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N,3-diphenylpyrazole-1-carbothioamide is sourced from PubChem (CID 10935286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).