2-(2,4-dimethylphenyl)-5-propyl-1H-pyrazole-3-thione

C14H18N2S — CID 63490091

IUPAC2-(2,4-dimethylphenyl)-5-propyl-1H-pyrazole-3-thione
SMILESCCCc1cc(=S)n(-c2ccc(C)cc2C)[nH]1
InChIInChI=1S/C14H18N2S/c1-4-5-12-9-14(17)16(15-12)13-7-6-10(2)8-11(13)3/h6-9,15H,4-5H2,1-3H3
InChIKeyQJQASABZZLDCOZ-UHFFFAOYSA-N
MW246.38 g/mol
LogP4.10
Rot. Bonds3

About 2-(2,4-dimethylphenyl)-5-propyl-1H-pyrazole-3-thione

2-(2,4-dimethylphenyl)-5-propyl-1H-pyrazole-3-thione (PubChem CID 63490091) has the molecular formula C14H18N2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)-5-propyl-1H-pyrazole-3-thione.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)-5-propyl-1H-pyrazole-3-thione
PubChem CID63490091
Molecular FormulaC14H18N2S
Molecular Weight246.38 g/mol
Exact Mass246.12
IUPAC Name2-(2,4-dimethylphenyl)-5-propyl-1H-pyrazole-3-thione
SMILESCCCc1cc(=S)n(-c2ccc(C)cc2C)[nH]1
InChIInChI=1S/C14H18N2S/c1-4-5-12-9-14(17)16(15-12)13-7-6-10(2)8-11(13)3/h6-9,15H,4-5H2,1-3H3
InChIKeyQJQASABZZLDCOZ-UHFFFAOYSA-N
XLogP4.10
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 54.10
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 2-(2,4-dimethylphenyl)-5-propyl-1H-pyrazole-3-thione?
The IUPAC name of 2-(2,4-dimethylphenyl)-5-propyl-1H-pyrazole-3-thione (CID 63490091) is 2-(2,4-dimethylphenyl)-5-propyl-1H-pyrazole-3-thione.
What is the SMILES notation for 2-(2,4-dimethylphenyl)-5-propyl-1H-pyrazole-3-thione?
The canonical SMILES for 2-(2,4-dimethylphenyl)-5-propyl-1H-pyrazole-3-thione is CCCc1cc(=S)n(-c2ccc(C)cc2C)[nH]1.
What is the InChIKey of 2-(2,4-dimethylphenyl)-5-propyl-1H-pyrazole-3-thione?
The InChIKey is QJQASABZZLDCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2S/c1-4-5-12-9-14(17)16(15-12)13-7-6-10(2)8-11(13)3/h6-9,15H,4-5H2,1-3H3.
What are the key properties of 2-(2,4-dimethylphenyl)-5-propyl-1H-pyrazole-3-thione?
2-(2,4-dimethylphenyl)-5-propyl-1H-pyrazole-3-thione has a molecular weight of 246.38 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)-5-propyl-1H-pyrazole-3-thione is sourced from PubChem (CID 63490091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).