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

C18H18BrN3S — CID 46842917

IUPAC3-(2-bromophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESCc1ccc(C2=NN(C(N)=S)C(c3ccccc3Br)C2)cc1C
InChIInChI=1S/C18H18BrN3S/c1-11-7-8-13(9-12(11)2)16-10-17(22(21-16)18(20)23)14-5-3-4-6-15(14)19/h3-9,17H,10H2,1-2H3,(H2,20,23)
InChIKeyVGQBMUAWNKHSJS-UHFFFAOYSA-N
MW388.33 g/mol
LogP4.46
Rot. Bonds2

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

3-(2-bromophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 46842917) has the molecular formula C18H18BrN3S and a molecular weight of 388.33 g/mol. Its IUPAC name is 3-(2-bromophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name3-(2-bromophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazole-2-carbothioamide
PubChem CID46842917
Molecular FormulaC18H18BrN3S
Molecular Weight388.33 g/mol
Exact Mass387.04
IUPAC Name3-(2-bromophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESCc1ccc(C2=NN(C(N)=S)C(c3ccccc3Br)C2)cc1C
InChIInChI=1S/C18H18BrN3S/c1-11-7-8-13(9-12(11)2)16-10-17(22(21-16)18(20)23)14-5-3-4-6-15(14)19/h3-9,17H,10H2,1-2H3,(H2,20,23)
InChIKeyVGQBMUAWNKHSJS-UHFFFAOYSA-N
XLogP4.46
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.33
LogP ≤ 54.46
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 3-(2-bromophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 3-(2-bromophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazole-2-carbothioamide (CID 46842917) is 3-(2-bromophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 3-(2-bromophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 3-(2-bromophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazole-2-carbothioamide is Cc1ccc(C2=NN(C(N)=S)C(c3ccccc3Br)C2)cc1C.
What is the InChIKey of 3-(2-bromophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is VGQBMUAWNKHSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3S/c1-11-7-8-13(9-12(11)2)16-10-17(22(21-16)18(20)23)14-5-3-4-6-15(14)19/h3-9,17H,10H2,1-2H3,(H2,20,23).
What are the key properties of 3-(2-bromophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazole-2-carbothioamide?
3-(2-bromophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 388.33 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 46842917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).