3,5-dimethyl-4-[(4-methylphenyl)diazenyl]pyrazole-1-carbothioamide

C13H15N5S — CID 3034568

IUPAC3,5-dimethyl-4-[(4-methylphenyl)diazenyl]pyrazole-1-carbothioamide
SMILESCc1ccc(/N=N/c2c(C)nn(C(N)=S)c2C)cc1
InChIInChI=1S/C13H15N5S/c1-8-4-6-11(7-5-8)15-16-12-9(2)17-18(10(12)3)13(14)19/h4-7H,1-3H3,(H2,14,19)/b16-15+
InChIKeyVIWCWSNQIDLXJY-FOCLMDBBSA-N
MW273.37 g/mol
LogP3.32
Rot. Bonds2

About 3,5-dimethyl-4-[(4-methylphenyl)diazenyl]pyrazole-1-carbothioamide

3,5-dimethyl-4-[(4-methylphenyl)diazenyl]pyrazole-1-carbothioamide (PubChem CID 3034568) has the molecular formula C13H15N5S and a molecular weight of 273.37 g/mol. Its IUPAC name is 3,5-dimethyl-4-[(4-methylphenyl)diazenyl]pyrazole-1-carbothioamide.

Molecular Properties

Compound Name3,5-dimethyl-4-[(4-methylphenyl)diazenyl]pyrazole-1-carbothioamide
PubChem CID3034568
Molecular FormulaC13H15N5S
Molecular Weight273.37 g/mol
Exact Mass273.10
IUPAC Name3,5-dimethyl-4-[(4-methylphenyl)diazenyl]pyrazole-1-carbothioamide
SMILESCc1ccc(/N=N/c2c(C)nn(C(N)=S)c2C)cc1
InChIInChI=1S/C13H15N5S/c1-8-4-6-11(7-5-8)15-16-12-9(2)17-18(10(12)3)13(14)19/h4-7H,1-3H3,(H2,14,19)/b16-15+
InChIKeyVIWCWSNQIDLXJY-FOCLMDBBSA-N
XLogP3.32
TPSA68.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 53.32
H-Bond Donors ≤ 51
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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Related Compounds

1H-Pyrazol-5-amine, 3-methyl-1-(4-methylphenyl)-
CID 112855
5-(1,5-dimethyl-1H-pyrazol-3-yl)-4-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 752833
3,4-dimethyl-2-(4-methylphenyl)-2,6-dihydro-7H-pyrazolo[3,4-d]pyridazine-7-thione
CID 1234246
4-((m-Chlorophenyl)azo)-3,5-dimethylthiopyrazole-1-carboxamide
CID 3034566
4-((p-Chlorophenyl)azo)-3,5-dimethylthiopyrazole-1-carboxamide
CID 3034567
3,5-Dimethyl-4-(phenylazo)pyrazole-1-carboxamidine hydrochloride
CID 199056
4-(4-methylphenyl)-5-{[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-4H-1,2,4-triazol-3-yl hydrosulfide
CID 998528
3,5-Dimethyl-4-(m-tolylazo)pyrazole-1-carboxamidine hydrochloride
CID 199058
3,5-Dimethyl-4-(p-tolylazo)pyrazole-1-carboxamidine hydrochloride
CID 199060
3,5-Dimethyl-4-(phenylazo)thiopyrazole-1-carboxamide
CID 3034565
Pyrazole-1-carboxamidine, 4-((p-acetylphenyl)azo)-3,5-dimethyl-, amidinohydrazone, dihydrochloride
CID 9578364
3,5-dimethyl-1-(3-methylphenyl)-1H-pyrazol-4-amine
CID 20312858

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[(4-methylphenyl)diazenyl]pyrazole-1-carbothioamide?
The IUPAC name of 3,5-dimethyl-4-[(4-methylphenyl)diazenyl]pyrazole-1-carbothioamide (CID 3034568) is 3,5-dimethyl-4-[(4-methylphenyl)diazenyl]pyrazole-1-carbothioamide.
What is the SMILES notation for 3,5-dimethyl-4-[(4-methylphenyl)diazenyl]pyrazole-1-carbothioamide?
The canonical SMILES for 3,5-dimethyl-4-[(4-methylphenyl)diazenyl]pyrazole-1-carbothioamide is Cc1ccc(/N=N/c2c(C)nn(C(N)=S)c2C)cc1.
What is the InChIKey of 3,5-dimethyl-4-[(4-methylphenyl)diazenyl]pyrazole-1-carbothioamide?
The InChIKey is VIWCWSNQIDLXJY-FOCLMDBBSA-N. The full InChI is InChI=1S/C13H15N5S/c1-8-4-6-11(7-5-8)15-16-12-9(2)17-18(10(12)3)13(14)19/h4-7H,1-3H3,(H2,14,19)/b16-15+.
What are the key properties of 3,5-dimethyl-4-[(4-methylphenyl)diazenyl]pyrazole-1-carbothioamide?
3,5-dimethyl-4-[(4-methylphenyl)diazenyl]pyrazole-1-carbothioamide has a molecular weight of 273.37 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[(4-methylphenyl)diazenyl]pyrazole-1-carbothioamide is sourced from PubChem (CID 3034568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).