N-[(5S)-4-methyl-5-[(4-nitrophenyl)diazenyl]-6-oxo-2-sulfanylidene-5H-pyrimidin-1-yl]acetamide

C13H12N6O4S — CID 95242415

IUPACN-[(5S)-4-methyl-5-[(4-nitrophenyl)diazenyl]-6-oxo-2-sulfanylidene-5H-pyrimidin-1-yl]acetamide
SMILESCC(=O)NN1C(=O)[C@@H](/N=N/c2ccc([N+](=O)[O-])cc2)C(C)=NC1=S
InChIInChI=1S/C13H12N6O4S/c1-7-11(12(21)18(13(24)14-7)17-8(2)20)16-15-9-3-5-10(6-4-9)19(22)23/h3-6,11H,1-2H3,(H,17,20)/b16-15+/t11-/m0/s1
InChIKeyXIEMDOMVTFHJLN-RJLNKPMYSA-N
MW348.34 g/mol
LogP1.69
Rot. Bonds4

About N-[(5S)-4-methyl-5-[(4-nitrophenyl)diazenyl]-6-oxo-2-sulfanylidene-5H-pyrimidin-1-yl]acetamide

N-[(5S)-4-methyl-5-[(4-nitrophenyl)diazenyl]-6-oxo-2-sulfanylidene-5H-pyrimidin-1-yl]acetamide (PubChem CID 95242415) has the molecular formula C13H12N6O4S and a molecular weight of 348.34 g/mol. Its IUPAC name is N-[(5S)-4-methyl-5-[(4-nitrophenyl)diazenyl]-6-oxo-2-sulfanylidene-5H-pyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(5S)-4-methyl-5-[(4-nitrophenyl)diazenyl]-6-oxo-2-sulfanylidene-5H-pyrimidin-1-yl]acetamide
PubChem CID95242415
Molecular FormulaC13H12N6O4S
Molecular Weight348.34 g/mol
Exact Mass348.06
IUPAC NameN-[(5S)-4-methyl-5-[(4-nitrophenyl)diazenyl]-6-oxo-2-sulfanylidene-5H-pyrimidin-1-yl]acetamide
SMILESCC(=O)NN1C(=O)[C@@H](/N=N/c2ccc([N+](=O)[O-])cc2)C(C)=NC1=S
InChIInChI=1S/C13H12N6O4S/c1-7-11(12(21)18(13(24)14-7)17-8(2)20)16-15-9-3-5-10(6-4-9)19(22)23/h3-6,11H,1-2H3,(H,17,20)/b16-15+/t11-/m0/s1
InChIKeyXIEMDOMVTFHJLN-RJLNKPMYSA-N
XLogP1.69
TPSA129.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
2-chloro-N-[3-[(4R)-3-methyl-4-[(4-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-3-oxopropanoyl]-N-(4-methylphenyl)benzamide
CID 98390674
(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
methyl-(4-nitrophenyl)diazene
CID 20760343
3-hydroxy-1-[(4-nitrophenyl)diazenyl]-1H-naphthalene-2-thione
CID 87474425
N-[2-[N-(2-acetamidoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]ethyl]acetamide
CID 101391928
(4S)-4-[(4-bromophenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one
CID 98119124
(4S)-5-methyl-4-[(3-nitrophenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one
CID 98126919
(E)-3-hydroxy-N-(2-methylphenyl)-2-[(4-nitrophenyl)diazenyl]but-2-enamide
CID 139063434
2-methyl-5-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]pent-1-en-3-one
CID 19879914
4-chloro-N-(4-methylphenyl)-N-[3-[(4R)-4-[(4-nitrophenyl)diazenyl]-5-oxo-3-phenyl-4H-pyrazol-1-yl]-3-oxopropanoyl]benzamide
CID 98390397

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-4-methyl-5-[(4-nitrophenyl)diazenyl]-6-oxo-2-sulfanylidene-5H-pyrimidin-1-yl]acetamide?
The IUPAC name of N-[(5S)-4-methyl-5-[(4-nitrophenyl)diazenyl]-6-oxo-2-sulfanylidene-5H-pyrimidin-1-yl]acetamide (CID 95242415) is N-[(5S)-4-methyl-5-[(4-nitrophenyl)diazenyl]-6-oxo-2-sulfanylidene-5H-pyrimidin-1-yl]acetamide.
What is the SMILES notation for N-[(5S)-4-methyl-5-[(4-nitrophenyl)diazenyl]-6-oxo-2-sulfanylidene-5H-pyrimidin-1-yl]acetamide?
The canonical SMILES for N-[(5S)-4-methyl-5-[(4-nitrophenyl)diazenyl]-6-oxo-2-sulfanylidene-5H-pyrimidin-1-yl]acetamide is CC(=O)NN1C(=O)[C@@H](/N=N/c2ccc([N+](=O)[O-])cc2)C(C)=NC1=S.
What is the InChIKey of N-[(5S)-4-methyl-5-[(4-nitrophenyl)diazenyl]-6-oxo-2-sulfanylidene-5H-pyrimidin-1-yl]acetamide?
The InChIKey is XIEMDOMVTFHJLN-RJLNKPMYSA-N. The full InChI is InChI=1S/C13H12N6O4S/c1-7-11(12(21)18(13(24)14-7)17-8(2)20)16-15-9-3-5-10(6-4-9)19(22)23/h3-6,11H,1-2H3,(H,17,20)/b16-15+/t11-/m0/s1.
What are the key properties of N-[(5S)-4-methyl-5-[(4-nitrophenyl)diazenyl]-6-oxo-2-sulfanylidene-5H-pyrimidin-1-yl]acetamide?
N-[(5S)-4-methyl-5-[(4-nitrophenyl)diazenyl]-6-oxo-2-sulfanylidene-5H-pyrimidin-1-yl]acetamide has a molecular weight of 348.34 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-4-methyl-5-[(4-nitrophenyl)diazenyl]-6-oxo-2-sulfanylidene-5H-pyrimidin-1-yl]acetamide is sourced from PubChem (CID 95242415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).