4-[(2,4-dimethylphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione

C19H19N3S — CID 738679

IUPAC4-[(2,4-dimethylphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione
SMILESCc1ccc(/N=C/c2c(C)[nH]n(-c3ccccc3)c2=S)c(C)c1
InChIInChI=1S/C19H19N3S/c1-13-9-10-18(14(2)11-13)20-12-17-15(3)21-22(19(17)23)16-7-5-4-6-8-16/h4-12,21H,1-3H3/b20-12+
InChIKeyYZTIETNRJTZRQG-UDWIEESQSA-N
MW321.45 g/mol
LogP5.21
Rot. Bonds3

About 4-[(2,4-dimethylphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione

4-[(2,4-dimethylphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione (PubChem CID 738679) has the molecular formula C19H19N3S and a molecular weight of 321.45 g/mol. Its IUPAC name is 4-[(2,4-dimethylphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione.

Molecular Properties

Compound Name4-[(2,4-dimethylphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione
PubChem CID738679
Molecular FormulaC19H19N3S
Molecular Weight321.45 g/mol
Exact Mass321.13
IUPAC Name4-[(2,4-dimethylphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione
SMILESCc1ccc(/N=C/c2c(C)[nH]n(-c3ccccc3)c2=S)c(C)c1
InChIInChI=1S/C19H19N3S/c1-13-9-10-18(14(2)11-13)20-12-17-15(3)21-22(19(17)23)16-7-5-4-6-8-16/h4-12,21H,1-3H3/b20-12+
InChIKeyYZTIETNRJTZRQG-UDWIEESQSA-N
XLogP5.21
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.45
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethylphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione?
The IUPAC name of 4-[(2,4-dimethylphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione (CID 738679) is 4-[(2,4-dimethylphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione.
What is the SMILES notation for 4-[(2,4-dimethylphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione?
The canonical SMILES for 4-[(2,4-dimethylphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione is Cc1ccc(/N=C/c2c(C)[nH]n(-c3ccccc3)c2=S)c(C)c1.
What is the InChIKey of 4-[(2,4-dimethylphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione?
The InChIKey is YZTIETNRJTZRQG-UDWIEESQSA-N. The full InChI is InChI=1S/C19H19N3S/c1-13-9-10-18(14(2)11-13)20-12-17-15(3)21-22(19(17)23)16-7-5-4-6-8-16/h4-12,21H,1-3H3/b20-12+.
What are the key properties of 4-[(2,4-dimethylphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione?
4-[(2,4-dimethylphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione has a molecular weight of 321.45 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethylphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione is sourced from PubChem (CID 738679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).