3,5,5-trimethyl-N-phenyl-4H-pyrazole-1-carbothioamide

C13H17N3S — CID 769151

IUPAC3,5,5-trimethyl-N-phenyl-4H-pyrazole-1-carbothioamide
SMILESCC1=NN(C(=S)Nc2ccccc2)C(C)(C)C1
InChIInChI=1S/C13H17N3S/c1-10-9-13(2,3)16(15-10)12(17)14-11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,14,17)
InChIKeyYMKFBTYWUVCRKR-UHFFFAOYSA-N
MW247.37 g/mol
LogP3.24
Rot. Bonds1

About 3,5,5-trimethyl-N-phenyl-4H-pyrazole-1-carbothioamide

3,5,5-trimethyl-N-phenyl-4H-pyrazole-1-carbothioamide (PubChem CID 769151) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 3,5,5-trimethyl-N-phenyl-4H-pyrazole-1-carbothioamide.

Molecular Properties

Compound Name3,5,5-trimethyl-N-phenyl-4H-pyrazole-1-carbothioamide
PubChem CID769151
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name3,5,5-trimethyl-N-phenyl-4H-pyrazole-1-carbothioamide
SMILESCC1=NN(C(=S)Nc2ccccc2)C(C)(C)C1
InChIInChI=1S/C13H17N3S/c1-10-9-13(2,3)16(15-10)12(17)14-11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,14,17)
InChIKeyYMKFBTYWUVCRKR-UHFFFAOYSA-N
XLogP3.24
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,5,5-trimethyl-N-phenyl-4H-pyrazole-1-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 3,5,5-trimethyl-N-phenyl-4H-pyrazole-1-carbothioamide?
The IUPAC name of 3,5,5-trimethyl-N-phenyl-4H-pyrazole-1-carbothioamide (CID 769151) is 3,5,5-trimethyl-N-phenyl-4H-pyrazole-1-carbothioamide.
What is the SMILES notation for 3,5,5-trimethyl-N-phenyl-4H-pyrazole-1-carbothioamide?
The canonical SMILES for 3,5,5-trimethyl-N-phenyl-4H-pyrazole-1-carbothioamide is CC1=NN(C(=S)Nc2ccccc2)C(C)(C)C1.
What is the InChIKey of 3,5,5-trimethyl-N-phenyl-4H-pyrazole-1-carbothioamide?
The InChIKey is YMKFBTYWUVCRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-10-9-13(2,3)16(15-10)12(17)14-11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,14,17).
What are the key properties of 3,5,5-trimethyl-N-phenyl-4H-pyrazole-1-carbothioamide?
3,5,5-trimethyl-N-phenyl-4H-pyrazole-1-carbothioamide has a molecular weight of 247.37 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethyl-N-phenyl-4H-pyrazole-1-carbothioamide is sourced from PubChem (CID 769151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).