4-[(3-bromo-4-methylphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide

C12H12BrN5OS — CID 3324369

IUPAC4-[(3-bromo-4-methylphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide
SMILESCc1ccc(/N=N/c2c(C)[nH]n(C(N)=S)c2=O)cc1Br
InChIInChI=1S/C12H12BrN5OS/c1-6-3-4-8(5-9(6)13)15-16-10-7(2)17-18(11(10)19)12(14)20/h3-5,17H,1-2H3,(H2,14,20)/b16-15+
InChIKeyBVCLXHPIIIDYTO-FOCLMDBBSA-N
MW354.23 g/mol
LogP3.06
Rot. Bonds2

About 4-[(3-bromo-4-methylphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide

4-[(3-bromo-4-methylphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide (PubChem CID 3324369) has the molecular formula C12H12BrN5OS and a molecular weight of 354.23 g/mol. Its IUPAC name is 4-[(3-bromo-4-methylphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide.

Molecular Properties

Compound Name4-[(3-bromo-4-methylphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide
PubChem CID3324369
Molecular FormulaC12H12BrN5OS
Molecular Weight354.23 g/mol
Exact Mass352.99
IUPAC Name4-[(3-bromo-4-methylphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide
SMILESCc1ccc(/N=N/c2c(C)[nH]n(C(N)=S)c2=O)cc1Br
InChIInChI=1S/C12H12BrN5OS/c1-6-3-4-8(5-9(6)13)15-16-10-7(2)17-18(11(10)19)12(14)20/h3-5,17H,1-2H3,(H2,14,20)/b16-15+
InChIKeyBVCLXHPIIIDYTO-FOCLMDBBSA-N
XLogP3.06
TPSA88.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-methylphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
The IUPAC name of 4-[(3-bromo-4-methylphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide (CID 3324369) is 4-[(3-bromo-4-methylphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide.
What is the SMILES notation for 4-[(3-bromo-4-methylphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
The canonical SMILES for 4-[(3-bromo-4-methylphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide is Cc1ccc(/N=N/c2c(C)[nH]n(C(N)=S)c2=O)cc1Br.
What is the InChIKey of 4-[(3-bromo-4-methylphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
The InChIKey is BVCLXHPIIIDYTO-FOCLMDBBSA-N. The full InChI is InChI=1S/C12H12BrN5OS/c1-6-3-4-8(5-9(6)13)15-16-10-7(2)17-18(11(10)19)12(14)20/h3-5,17H,1-2H3,(H2,14,20)/b16-15+.
What are the key properties of 4-[(3-bromo-4-methylphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
4-[(3-bromo-4-methylphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide has a molecular weight of 354.23 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-methylphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide is sourced from PubChem (CID 3324369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).