2-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzoic acid

C11H9N5O3S — CID 5160757

IUPAC2-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzoic acid
SMILESNc1[nH]c(=S)[nH]c(=O)c1/N=N/c1ccccc1C(=O)O
InChIInChI=1S/C11H9N5O3S/c12-8-7(9(17)14-11(20)13-8)16-15-6-4-2-1-3-5(6)10(18)19/h1-4H,(H,18,19)(H4,12,13,14,17,20)/b16-15+
InChIKeyGUYXSWVYJFNEPQ-FOCLMDBBSA-N
MW291.29 g/mol
LogP2.13
Rot. Bonds3

About 2-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzoic acid

2-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzoic acid (PubChem CID 5160757) has the molecular formula C11H9N5O3S and a molecular weight of 291.29 g/mol. Its IUPAC name is 2-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzoic acid.

Molecular Properties

Compound Name2-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzoic acid
PubChem CID5160757
Molecular FormulaC11H9N5O3S
Molecular Weight291.29 g/mol
Exact Mass291.04
IUPAC Name2-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzoic acid
SMILESNc1[nH]c(=S)[nH]c(=O)c1/N=N/c1ccccc1C(=O)O
InChIInChI=1S/C11H9N5O3S/c12-8-7(9(17)14-11(20)13-8)16-15-6-4-2-1-3-5(6)10(18)19/h1-4H,(H,18,19)(H4,12,13,14,17,20)/b16-15+
InChIKeyGUYXSWVYJFNEPQ-FOCLMDBBSA-N
XLogP2.13
TPSA136.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 52.13
H-Bond Donors ≤ 54
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

6-amino-5-[(2-fluorophenyl)diazenyl]-1H-pyrimidine-2,4-dione
CID 135672517
6-amino-5-[(2-chlorophenyl)diazenyl]-1H-pyrimidine-2,4-dione
CID 3650612
2-[(2-hydroxy-1H-indol-3-yl)diazenyl]benzoic acid
CID 3784946
5-amino-6-[(2-hydroxyphenyl)diazenyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 136723543
5-[(2,3-dimethylphenyl)diazenyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
CID 137089106
3-hydroxy-2-[(2-hydroxyphenyl)diazenyl]benzoic acid
CID 136641813
3-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-4-methylbenzoic acid
CID 4764247
2-[[3-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]phenyl]sulfonylamino]benzoic acid
CID 4844022
2-[[2-hydroxy-5-(trioxidanylsulfanyl)-1H-indol-3-yl]diazenyl]benzoic acid
CID 135971769
methyl 2-[(3-amino-5-oxo-2H-1,2-oxazol-4-yl)diazenyl]benzoate
CID 139232593
2-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzamide
CID 137062042
2-[(2-hydroxy-1-methylindol-3-yl)diazenyl]benzoic acid
CID 3388118

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzoic acid?
The IUPAC name of 2-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzoic acid (CID 5160757) is 2-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzoic acid.
What is the SMILES notation for 2-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzoic acid?
The canonical SMILES for 2-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzoic acid is Nc1[nH]c(=S)[nH]c(=O)c1/N=N/c1ccccc1C(=O)O.
What is the InChIKey of 2-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzoic acid?
The InChIKey is GUYXSWVYJFNEPQ-FOCLMDBBSA-N. The full InChI is InChI=1S/C11H9N5O3S/c12-8-7(9(17)14-11(20)13-8)16-15-6-4-2-1-3-5(6)10(18)19/h1-4H,(H,18,19)(H4,12,13,14,17,20)/b16-15+.
What are the key properties of 2-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzoic acid?
2-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzoic acid has a molecular weight of 291.29 g/mol, XLogP of 2.13, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzoic acid is sourced from PubChem (CID 5160757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).