4-[(1-carbamothioyl-3-methyl-5-oxo-4H-pyrazol-4-yl)diazenyl]benzamide

C12H12N6O2S — CID 3819848

IUPAC4-[(1-carbamothioyl-3-methyl-5-oxo-4H-pyrazol-4-yl)diazenyl]benzamide
SMILESCC1=NN(C(N)=S)C(=O)C1/N=N/c1ccc(C(N)=O)cc1
InChIInChI=1S/C12H12N6O2S/c1-6-9(11(20)18(17-6)12(14)21)16-15-8-4-2-7(3-5-8)10(13)19/h2-5,9H,1H3,(H2,13,19)(H2,14,21)/b16-15+
InChIKeyYRKQPRFNNZVKNM-FOCLMDBBSA-N
MW304.34 g/mol
LogP0.70
Rot. Bonds3

About 4-[(1-carbamothioyl-3-methyl-5-oxo-4H-pyrazol-4-yl)diazenyl]benzamide

4-[(1-carbamothioyl-3-methyl-5-oxo-4H-pyrazol-4-yl)diazenyl]benzamide (PubChem CID 3819848) has the molecular formula C12H12N6O2S and a molecular weight of 304.34 g/mol. Its IUPAC name is 4-[(1-carbamothioyl-3-methyl-5-oxo-4H-pyrazol-4-yl)diazenyl]benzamide.

Molecular Properties

Compound Name4-[(1-carbamothioyl-3-methyl-5-oxo-4H-pyrazol-4-yl)diazenyl]benzamide
PubChem CID3819848
Molecular FormulaC12H12N6O2S
Molecular Weight304.34 g/mol
Exact Mass304.07
IUPAC Name4-[(1-carbamothioyl-3-methyl-5-oxo-4H-pyrazol-4-yl)diazenyl]benzamide
SMILESCC1=NN(C(N)=S)C(=O)C1/N=N/c1ccc(C(N)=O)cc1
InChIInChI=1S/C12H12N6O2S/c1-6-9(11(20)18(17-6)12(14)21)16-15-8-4-2-7(3-5-8)10(13)19/h2-5,9H,1H3,(H2,13,19)(H2,14,21)/b16-15+
InChIKeyYRKQPRFNNZVKNM-FOCLMDBBSA-N
XLogP0.70
TPSA126.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 50.70
H-Bond Donors ≤ 52
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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Related Compounds

(4S)-4-[(4-carbamoylphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carboxamide
CID 98119033
4-[(4-benzoylphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide
CID 3106399
4-[(3-bromo-4-methylphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide
CID 3106406
(4S)-4-[(3-chlorophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide
CID 9499272
2-[[(4R)-1-carbamothioyl-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid
CID 98118125
(4R)-3-methyl-4-[(3-nitrophenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide
CID 9499280
N-[4-[[(4S)-3-methyl-5-oxo-1-(pyridine-4-carbonyl)-4H-pyrazol-4-yl]diazenyl]phenyl]sulfonylacetamide
CID 98537868
4-[[(4S)-1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide
CID 98542324
(4R)-5-methyl-4-[(4-methylsulfonylphenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one
CID 98285017
1,5-dimethyl-4-[[(4S)-3-methyl-5-oxo-1-(pyridine-4-carbonyl)-4H-pyrazol-4-yl]diazenyl]-2-phenylpyrazol-3-one
CID 98537888
2-[[(4R)-1-[3-(4-carboxyanilino)-3-oxopropanoyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid
CID 98540984
2-chloro-N-[3-[(4S)-3-methyl-4-[(4-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-3-oxopropanoyl]-N-(4-methylphenyl)benzamide
CID 98390675

Frequently Asked Questions

What is the IUPAC name of 4-[(1-carbamothioyl-3-methyl-5-oxo-4H-pyrazol-4-yl)diazenyl]benzamide?
The IUPAC name of 4-[(1-carbamothioyl-3-methyl-5-oxo-4H-pyrazol-4-yl)diazenyl]benzamide (CID 3819848) is 4-[(1-carbamothioyl-3-methyl-5-oxo-4H-pyrazol-4-yl)diazenyl]benzamide.
What is the SMILES notation for 4-[(1-carbamothioyl-3-methyl-5-oxo-4H-pyrazol-4-yl)diazenyl]benzamide?
The canonical SMILES for 4-[(1-carbamothioyl-3-methyl-5-oxo-4H-pyrazol-4-yl)diazenyl]benzamide is CC1=NN(C(N)=S)C(=O)C1/N=N/c1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[(1-carbamothioyl-3-methyl-5-oxo-4H-pyrazol-4-yl)diazenyl]benzamide?
The InChIKey is YRKQPRFNNZVKNM-FOCLMDBBSA-N. The full InChI is InChI=1S/C12H12N6O2S/c1-6-9(11(20)18(17-6)12(14)21)16-15-8-4-2-7(3-5-8)10(13)19/h2-5,9H,1H3,(H2,13,19)(H2,14,21)/b16-15+.
What are the key properties of 4-[(1-carbamothioyl-3-methyl-5-oxo-4H-pyrazol-4-yl)diazenyl]benzamide?
4-[(1-carbamothioyl-3-methyl-5-oxo-4H-pyrazol-4-yl)diazenyl]benzamide has a molecular weight of 304.34 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-carbamothioyl-3-methyl-5-oxo-4H-pyrazol-4-yl)diazenyl]benzamide is sourced from PubChem (CID 3819848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).