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

C19H19N3S — CID 2863181

IUPAC4-[(3,4-dimethylphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione
SMILESCc1ccc(/N=C/c2c(C)[nH]n(-c3ccccc3)c2=S)cc1C
InChIInChI=1S/C19H19N3S/c1-13-9-10-16(11-14(13)2)20-12-18-15(3)21-22(19(18)23)17-7-5-4-6-8-17/h4-12,21H,1-3H3/b20-12+
InChIKeyNLJAIQVUYLVUDF-UDWIEESQSA-N
MW321.45 g/mol
LogP5.21
Rot. Bonds3

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

4-[(3,4-dimethylphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione (PubChem CID 2863181) has the molecular formula C19H19N3S and a molecular weight of 321.45 g/mol. Its IUPAC name is 4-[(3,4-dimethylphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione.

Molecular Properties

Compound Name4-[(3,4-dimethylphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione
PubChem CID2863181
Molecular FormulaC19H19N3S
Molecular Weight321.45 g/mol
Exact Mass321.13
IUPAC Name4-[(3,4-dimethylphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione
SMILESCc1ccc(/N=C/c2c(C)[nH]n(-c3ccccc3)c2=S)cc1C
InChIInChI=1S/C19H19N3S/c1-13-9-10-16(11-14(13)2)20-12-18-15(3)21-22(19(18)23)17-7-5-4-6-8-17/h4-12,21H,1-3H3/b20-12+
InChIKeyNLJAIQVUYLVUDF-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione
CID 793655
4-[(3,4-dimethylphenyl)iminomethyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one
CID 137074890
4-(dibenzofuran-3-yliminomethyl)-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 3267631
4-[(2-methoxy-5-nitrophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione
CID 1123712
4-[(4-bromophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 3969592
2-hydroxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 135699749
4-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(3,4-dimethylphenyl)benzenesulfonamide
CID 3666850
4-[(3-chloro-4-methoxyphenyl)iminomethyl]-2-(3-chloro-4-methylphenyl)-5-methyl-1H-pyrazol-3-one
CID 137075332
2-hydroxy-4-[[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzoic acid
CID 135699752
5-methyl-4-[(3-morpholin-4-ylsulfonylphenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one
CID 4868581
4-[(2-bromo-4-methylphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 3112351
2-methyl-6-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 170524683

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethylphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione?
The IUPAC name of 4-[(3,4-dimethylphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione (CID 2863181) is 4-[(3,4-dimethylphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione.
What is the SMILES notation for 4-[(3,4-dimethylphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione?
The canonical SMILES for 4-[(3,4-dimethylphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione is Cc1ccc(/N=C/c2c(C)[nH]n(-c3ccccc3)c2=S)cc1C.
What is the InChIKey of 4-[(3,4-dimethylphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione?
The InChIKey is NLJAIQVUYLVUDF-UDWIEESQSA-N. The full InChI is InChI=1S/C19H19N3S/c1-13-9-10-16(11-14(13)2)20-12-18-15(3)21-22(19(18)23)17-7-5-4-6-8-17/h4-12,21H,1-3H3/b20-12+.
What are the key properties of 4-[(3,4-dimethylphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione?
4-[(3,4-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-[(3,4-dimethylphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione is sourced from PubChem (CID 2863181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).