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

C14H16N6O2S — CID 5213137

IUPACN-[4-[(2-carbamothioyl-5-methyl-3-oxo-1H-pyrazol-4-yl)diazenyl]phenyl]-N-methylacetamide
SMILESCC(=O)N(C)c1ccc(/N=N/c2c(C)[nH]n(C(N)=S)c2=O)cc1
InChIInChI=1S/C14H16N6O2S/c1-8-12(13(22)20(18-8)14(15)23)17-16-10-4-6-11(7-5-10)19(3)9(2)21/h4-7,18H,1-3H3,(H2,15,23)/b17-16+
InChIKeyDQHIXMIUPXATSX-WUKNDPDISA-N
MW332.39 g/mol
LogP1.97
Rot. Bonds3

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

N-[4-[(2-carbamothioyl-5-methyl-3-oxo-1H-pyrazol-4-yl)diazenyl]phenyl]-N-methylacetamide (PubChem CID 5213137) has the molecular formula C14H16N6O2S and a molecular weight of 332.39 g/mol. Its IUPAC name is N-[4-[(2-carbamothioyl-5-methyl-3-oxo-1H-pyrazol-4-yl)diazenyl]phenyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[4-[(2-carbamothioyl-5-methyl-3-oxo-1H-pyrazol-4-yl)diazenyl]phenyl]-N-methylacetamide
PubChem CID5213137
Molecular FormulaC14H16N6O2S
Molecular Weight332.39 g/mol
Exact Mass332.11
IUPAC NameN-[4-[(2-carbamothioyl-5-methyl-3-oxo-1H-pyrazol-4-yl)diazenyl]phenyl]-N-methylacetamide
SMILESCC(=O)N(C)c1ccc(/N=N/c2c(C)[nH]n(C(N)=S)c2=O)cc1
InChIInChI=1S/C14H16N6O2S/c1-8-12(13(22)20(18-8)14(15)23)17-16-10-4-6-11(7-5-10)19(3)9(2)21/h4-7,18H,1-3H3,(H2,15,23)/b17-16+
InChIKeyDQHIXMIUPXATSX-WUKNDPDISA-N
XLogP1.97
TPSA108.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 51.97
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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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-carbamothioyl-5-methyl-3-oxo-1H-pyrazol-4-yl)diazenyl]phenyl]-N-methylacetamide?
The IUPAC name of N-[4-[(2-carbamothioyl-5-methyl-3-oxo-1H-pyrazol-4-yl)diazenyl]phenyl]-N-methylacetamide (CID 5213137) is N-[4-[(2-carbamothioyl-5-methyl-3-oxo-1H-pyrazol-4-yl)diazenyl]phenyl]-N-methylacetamide.
What is the SMILES notation for N-[4-[(2-carbamothioyl-5-methyl-3-oxo-1H-pyrazol-4-yl)diazenyl]phenyl]-N-methylacetamide?
The canonical SMILES for N-[4-[(2-carbamothioyl-5-methyl-3-oxo-1H-pyrazol-4-yl)diazenyl]phenyl]-N-methylacetamide is CC(=O)N(C)c1ccc(/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]-N-methylacetamide?
The InChIKey is DQHIXMIUPXATSX-WUKNDPDISA-N. The full InChI is InChI=1S/C14H16N6O2S/c1-8-12(13(22)20(18-8)14(15)23)17-16-10-4-6-11(7-5-10)19(3)9(2)21/h4-7,18H,1-3H3,(H2,15,23)/b17-16+.
What are the key properties of N-[4-[(2-carbamothioyl-5-methyl-3-oxo-1H-pyrazol-4-yl)diazenyl]phenyl]-N-methylacetamide?
N-[4-[(2-carbamothioyl-5-methyl-3-oxo-1H-pyrazol-4-yl)diazenyl]phenyl]-N-methylacetamide has a molecular weight of 332.39 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 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]-N-methylacetamide is sourced from PubChem (CID 5213137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).