phenyl 3,5-dimethylpyrazole-1-carbodithioate

C12H12N2S2 — CID 122387231

IUPACphenyl 3,5-dimethylpyrazole-1-carbodithioate
SMILESCc1cc(C)n(C(=S)Sc2ccccc2)n1
InChIInChI=1S/C12H12N2S2/c1-9-8-10(2)14(13-9)12(15)16-11-6-4-3-5-7-11/h3-8H,1-2H3
InChIKeyQJLINYBAKWOYHP-UHFFFAOYSA-N
MW248.38 g/mol
LogP3.43
Rot. Bonds1

About phenyl 3,5-dimethylpyrazole-1-carbodithioate

phenyl 3,5-dimethylpyrazole-1-carbodithioate (PubChem CID 122387231) has the molecular formula C12H12N2S2 and a molecular weight of 248.38 g/mol. Its IUPAC name is phenyl 3,5-dimethylpyrazole-1-carbodithioate.

Molecular Properties

Compound Namephenyl 3,5-dimethylpyrazole-1-carbodithioate
PubChem CID122387231
Molecular FormulaC12H12N2S2
Molecular Weight248.38 g/mol
Exact Mass248.04
IUPAC Namephenyl 3,5-dimethylpyrazole-1-carbodithioate
SMILESCc1cc(C)n(C(=S)Sc2ccccc2)n1
InChIInChI=1S/C12H12N2S2/c1-9-8-10(2)14(13-9)12(15)16-11-6-4-3-5-7-11/h3-8H,1-2H3
InChIKeyQJLINYBAKWOYHP-UHFFFAOYSA-N
XLogP3.43
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.38
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze phenyl 3,5-dimethylpyrazole-1-carbodithioate 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 phenyl 3,5-dimethylpyrazole-1-carbodithioate?
The IUPAC name of phenyl 3,5-dimethylpyrazole-1-carbodithioate (CID 122387231) is phenyl 3,5-dimethylpyrazole-1-carbodithioate.
What is the SMILES notation for phenyl 3,5-dimethylpyrazole-1-carbodithioate?
The canonical SMILES for phenyl 3,5-dimethylpyrazole-1-carbodithioate is Cc1cc(C)n(C(=S)Sc2ccccc2)n1.
What is the InChIKey of phenyl 3,5-dimethylpyrazole-1-carbodithioate?
The InChIKey is QJLINYBAKWOYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S2/c1-9-8-10(2)14(13-9)12(15)16-11-6-4-3-5-7-11/h3-8H,1-2H3.
What are the key properties of phenyl 3,5-dimethylpyrazole-1-carbodithioate?
phenyl 3,5-dimethylpyrazole-1-carbodithioate has a molecular weight of 248.38 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3,5-dimethylpyrazole-1-carbodithioate is sourced from PubChem (CID 122387231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).