N-[4-[(2-carbamothioyl-5-methyl-3-oxo-1H-pyrazol-4-yl)diazenyl]phenyl]acetamide

C13H14N6O2S — CID 3650133

IUPACN-[4-[(2-carbamothioyl-5-methyl-3-oxo-1H-pyrazol-4-yl)diazenyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/N=N/c2c(C)[nH]n(C(N)=S)c2=O)cc1
InChIInChI=1S/C13H14N6O2S/c1-7-11(12(21)19(18-7)13(14)22)17-16-10-5-3-9(4-6-10)15-8(2)20/h3-6,18H,1-2H3,(H2,14,22)(H,15,20)/b17-16+
InChIKeyGURGQBQXFIGFML-WUKNDPDISA-N
MW318.36 g/mol
LogP1.95
Rot. Bonds3

About N-[4-[(2-carbamothioyl-5-methyl-3-oxo-1H-pyrazol-4-yl)diazenyl]phenyl]acetamide

N-[4-[(2-carbamothioyl-5-methyl-3-oxo-1H-pyrazol-4-yl)diazenyl]phenyl]acetamide (PubChem CID 3650133) has the molecular formula C13H14N6O2S and a molecular weight of 318.36 g/mol. Its IUPAC name is N-[4-[(2-carbamothioyl-5-methyl-3-oxo-1H-pyrazol-4-yl)diazenyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(2-carbamothioyl-5-methyl-3-oxo-1H-pyrazol-4-yl)diazenyl]phenyl]acetamide
PubChem CID3650133
Molecular FormulaC13H14N6O2S
Molecular Weight318.36 g/mol
Exact Mass318.09
IUPAC NameN-[4-[(2-carbamothioyl-5-methyl-3-oxo-1H-pyrazol-4-yl)diazenyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/N=N/c2c(C)[nH]n(C(N)=S)c2=O)cc1
InChIInChI=1S/C13H14N6O2S/c1-7-11(12(21)19(18-7)13(14)22)17-16-10-5-3-9(4-6-10)15-8(2)20/h3-6,18H,1-2H3,(H2,14,22)(H,15,20)/b17-16+
InChIKeyGURGQBQXFIGFML-WUKNDPDISA-N
XLogP1.95
TPSA117.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 N-[4-[(2-carbamothioyl-5-methyl-3-oxo-1H-pyrazol-4-yl)diazenyl]phenyl]acetamide?
The IUPAC name of N-[4-[(2-carbamothioyl-5-methyl-3-oxo-1H-pyrazol-4-yl)diazenyl]phenyl]acetamide (CID 3650133) is N-[4-[(2-carbamothioyl-5-methyl-3-oxo-1H-pyrazol-4-yl)diazenyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(2-carbamothioyl-5-methyl-3-oxo-1H-pyrazol-4-yl)diazenyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(2-carbamothioyl-5-methyl-3-oxo-1H-pyrazol-4-yl)diazenyl]phenyl]acetamide is CC(=O)Nc1ccc(/N=N/c2c(C)[nH]n(C(N)=S)c2=O)cc1.
What is the InChIKey of N-[4-[(2-carbamothioyl-5-methyl-3-oxo-1H-pyrazol-4-yl)diazenyl]phenyl]acetamide?
The InChIKey is GURGQBQXFIGFML-WUKNDPDISA-N. The full InChI is InChI=1S/C13H14N6O2S/c1-7-11(12(21)19(18-7)13(14)22)17-16-10-5-3-9(4-6-10)15-8(2)20/h3-6,18H,1-2H3,(H2,14,22)(H,15,20)/b17-16+.
What are the key properties of N-[4-[(2-carbamothioyl-5-methyl-3-oxo-1H-pyrazol-4-yl)diazenyl]phenyl]acetamide?
N-[4-[(2-carbamothioyl-5-methyl-3-oxo-1H-pyrazol-4-yl)diazenyl]phenyl]acetamide has a molecular weight of 318.36 g/mol, XLogP of 1.95, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-carbamothioyl-5-methyl-3-oxo-1H-pyrazol-4-yl)diazenyl]phenyl]acetamide is sourced from PubChem (CID 3650133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).