3-(2,4-dichlorophenyl)-1,4-dimethylpyrazole-5-carbothioamide

C12H11Cl2N3S — CID 86198516

IUPAC3-(2,4-dichlorophenyl)-1,4-dimethylpyrazole-5-carbothioamide
SMILESCc1c(-c2ccc(Cl)cc2Cl)nn(C)c1C(N)=S
InChIInChI=1S/C12H11Cl2N3S/c1-6-10(16-17(2)11(6)12(15)18)8-4-3-7(13)5-9(8)14/h3-5H,1-2H3,(H2,15,18)
InChIKeyLFKKWOGKVOVGFC-UHFFFAOYSA-N
MW300.21 g/mol
LogP3.34
Rot. Bonds2

About 3-(2,4-dichlorophenyl)-1,4-dimethylpyrazole-5-carbothioamide

3-(2,4-dichlorophenyl)-1,4-dimethylpyrazole-5-carbothioamide (PubChem CID 86198516) has the molecular formula C12H11Cl2N3S and a molecular weight of 300.21 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-1,4-dimethylpyrazole-5-carbothioamide.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-1,4-dimethylpyrazole-5-carbothioamide
PubChem CID86198516
Molecular FormulaC12H11Cl2N3S
Molecular Weight300.21 g/mol
Exact Mass299.01
IUPAC Name3-(2,4-dichlorophenyl)-1,4-dimethylpyrazole-5-carbothioamide
SMILESCc1c(-c2ccc(Cl)cc2Cl)nn(C)c1C(N)=S
InChIInChI=1S/C12H11Cl2N3S/c1-6-10(16-17(2)11(6)12(15)18)8-4-3-7(13)5-9(8)14/h3-5H,1-2H3,(H2,15,18)
InChIKeyLFKKWOGKVOVGFC-UHFFFAOYSA-N
XLogP3.34
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.21
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chloro-4,5-dimethylphenyl)-1,4-dimethylpyrazole-5-carbothioamide
CID 20718511
3-(2,5-dichlorophenyl)-1,4-dimethylpyrazol-5-amine
CID 43158813
2-(2,4-dichlorophenyl)-4-methyl-1,3-thiazole-5-carbothioamide
CID 82427144
ethyl 3-(4-chlorophenyl)-1,4-dimethylpyrazole-5-carboxylate
CID 69282792
1-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-2-methylpyrrole-3-carboxamide
CID 69057259
2-[4-chloro-3-(2,4-dichlorophenyl)-1-methylpyrazol-5-yl]-2-methylpropanenitrile
CID 15116055
3-(2,5-dichlorophenyl)-1,4-dimethylpyrazole-5-carbonitrile
CID 86198521
[4-bromo-5-(2,4-dichlorophenyl)-1-methylpyrazol-3-yl]methanamine
CID 84610147
5-(2,4-dichlorophenyl)-3-propylimidazol-4-amine
CID 62018478
5-(4-chlorophenoxy)-1,3-dimethylpyrazole-4-carbothioamide
CID 63750938
3-(2,4-dichlorophenyl)-1-methylpyrazole-4-carbonitrile
CID 15116022
2-(2,4-dichlorophenyl)-1,3-thiazole-5-carbothioamide
CID 82424314

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-1,4-dimethylpyrazole-5-carbothioamide?
The IUPAC name of 3-(2,4-dichlorophenyl)-1,4-dimethylpyrazole-5-carbothioamide (CID 86198516) is 3-(2,4-dichlorophenyl)-1,4-dimethylpyrazole-5-carbothioamide.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-1,4-dimethylpyrazole-5-carbothioamide?
The canonical SMILES for 3-(2,4-dichlorophenyl)-1,4-dimethylpyrazole-5-carbothioamide is Cc1c(-c2ccc(Cl)cc2Cl)nn(C)c1C(N)=S.
What is the InChIKey of 3-(2,4-dichlorophenyl)-1,4-dimethylpyrazole-5-carbothioamide?
The InChIKey is LFKKWOGKVOVGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N3S/c1-6-10(16-17(2)11(6)12(15)18)8-4-3-7(13)5-9(8)14/h3-5H,1-2H3,(H2,15,18).
What are the key properties of 3-(2,4-dichlorophenyl)-1,4-dimethylpyrazole-5-carbothioamide?
3-(2,4-dichlorophenyl)-1,4-dimethylpyrazole-5-carbothioamide has a molecular weight of 300.21 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-1,4-dimethylpyrazole-5-carbothioamide is sourced from PubChem (CID 86198516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).