5-(3,4-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide

C19H21N3S — CID 46842883

IUPAC5-(3,4-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESCc1ccc(C2CC(c3ccc(C)c(C)c3)=NN2C(N)=S)cc1
InChIInChI=1S/C19H21N3S/c1-12-4-7-15(8-5-12)18-11-17(21-22(18)19(20)23)16-9-6-13(2)14(3)10-16/h4-10,18H,11H2,1-3H3,(H2,20,23)
InChIKeyAAXJTXUUVCETME-UHFFFAOYSA-N
MW323.47 g/mol
LogP4.01
Rot. Bonds2

About 5-(3,4-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide

5-(3,4-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 46842883) has the molecular formula C19H21N3S and a molecular weight of 323.47 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name5-(3,4-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide
PubChem CID46842883
Molecular FormulaC19H21N3S
Molecular Weight323.47 g/mol
Exact Mass323.15
IUPAC Name5-(3,4-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESCc1ccc(C2CC(c3ccc(C)c(C)c3)=NN2C(N)=S)cc1
InChIInChI=1S/C19H21N3S/c1-12-4-7-15(8-5-12)18-11-17(21-22(18)19(20)23)16-9-6-13(2)14(3)10-16/h4-10,18H,11H2,1-3H3,(H2,20,23)
InChIKeyAAXJTXUUVCETME-UHFFFAOYSA-N
XLogP4.01
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.47
LogP ≤ 54.01
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 5-(3,4-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 5-(3,4-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide (CID 46842883) is 5-(3,4-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 5-(3,4-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 5-(3,4-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide is Cc1ccc(C2CC(c3ccc(C)c(C)c3)=NN2C(N)=S)cc1.
What is the InChIKey of 5-(3,4-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is AAXJTXUUVCETME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3S/c1-12-4-7-15(8-5-12)18-11-17(21-22(18)19(20)23)16-9-6-13(2)14(3)10-16/h4-10,18H,11H2,1-3H3,(H2,20,23).
What are the key properties of 5-(3,4-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide?
5-(3,4-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 323.47 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 46842883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).