4-benzyl-3,5-dimethylpyrazole-1-carbodithioic acid

C13H14N2S2 — CID 132993214

IUPAC4-benzyl-3,5-dimethylpyrazole-1-carbodithioic acid
SMILESCc1nn(C(=S)S)c(C)c1Cc1ccccc1
InChIInChI=1S/C13H14N2S2/c1-9-12(8-11-6-4-3-5-7-11)10(2)15(14-9)13(16)17/h3-7H,8H2,1-2H3,(H,16,17)
InChIKeyFUEIMQFQNAQCKP-UHFFFAOYSA-N
MW262.40 g/mol
LogP3.15
Rot. Bonds2

About 4-benzyl-3,5-dimethylpyrazole-1-carbodithioic acid

4-benzyl-3,5-dimethylpyrazole-1-carbodithioic acid (PubChem CID 132993214) has the molecular formula C13H14N2S2 and a molecular weight of 262.40 g/mol. Its IUPAC name is 4-benzyl-3,5-dimethylpyrazole-1-carbodithioic acid.

Molecular Properties

Compound Name4-benzyl-3,5-dimethylpyrazole-1-carbodithioic acid
PubChem CID132993214
Molecular FormulaC13H14N2S2
Molecular Weight262.40 g/mol
Exact Mass262.06
IUPAC Name4-benzyl-3,5-dimethylpyrazole-1-carbodithioic acid
SMILESCc1nn(C(=S)S)c(C)c1Cc1ccccc1
InChIInChI=1S/C13H14N2S2/c1-9-12(8-11-6-4-3-5-7-11)10(2)15(14-9)13(16)17/h3-7H,8H2,1-2H3,(H,16,17)
InChIKeyFUEIMQFQNAQCKP-UHFFFAOYSA-N
XLogP3.15
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-benzyl-3,5-dimethylpyrazole-1-carboxylic acid;hydrochloride
CID 70610186
4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]benzoic acid
CID 84612805
1-benzyl-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3,5-dimethylpyrazole
CID 13433139
4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]phenol
CID 1478286
N-(1-acetyl-4-benzyl-5-methylpyrazol-3-yl)acetamide
CID 110168746
(2-benzyl-3-methylphenyl)-methylcarbamodithioic acid
CID 154521014
6-benzyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 4547315
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2,3-dimethylguanidine
CID 110914086
4-(4-benzyl-3,5-dimethylpyrazol-1-yl)-6-pyridin-2-yl-1,3,5-triazin-2-amine
CID 22174870
3-benzyl-1,5-dimethylpyrazole
CID 13225476
[3,5-dimethyl-1-(3-phenylpropyl)pyrazol-4-yl]methanol
CID 43647400
2-[2-(4-benzyl-3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]-N-phenylacetamide
CID 50746050

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3,5-dimethylpyrazole-1-carbodithioic acid?
The IUPAC name of 4-benzyl-3,5-dimethylpyrazole-1-carbodithioic acid (CID 132993214) is 4-benzyl-3,5-dimethylpyrazole-1-carbodithioic acid.
What is the SMILES notation for 4-benzyl-3,5-dimethylpyrazole-1-carbodithioic acid?
The canonical SMILES for 4-benzyl-3,5-dimethylpyrazole-1-carbodithioic acid is Cc1nn(C(=S)S)c(C)c1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3,5-dimethylpyrazole-1-carbodithioic acid?
The InChIKey is FUEIMQFQNAQCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2S2/c1-9-12(8-11-6-4-3-5-7-11)10(2)15(14-9)13(16)17/h3-7H,8H2,1-2H3,(H,16,17).
What are the key properties of 4-benzyl-3,5-dimethylpyrazole-1-carbodithioic acid?
4-benzyl-3,5-dimethylpyrazole-1-carbodithioic acid has a molecular weight of 262.40 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3,5-dimethylpyrazole-1-carbodithioic acid is sourced from PubChem (CID 132993214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).