5-[(2,3-dimethylphenyl)diazenyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one

C12H12N4O2S — CID 137089106

IUPAC5-[(2,3-dimethylphenyl)diazenyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1cccc(/N=N/c2c(O)[nH]c(=S)[nH]c2=O)c1C
InChIInChI=1S/C12H12N4O2S/c1-6-4-3-5-8(7(6)2)15-16-9-10(17)13-12(19)14-11(9)18/h3-5H,1-2H3,(H3,13,14,17,18,19)/b16-15+
InChIKeyDRAUHWIGVFNBSH-FOCLMDBBSA-N
MW276.32 g/mol
LogP3.17
Rot. Bonds2

About 5-[(2,3-dimethylphenyl)diazenyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one

5-[(2,3-dimethylphenyl)diazenyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 137089106) has the molecular formula C12H12N4O2S and a molecular weight of 276.32 g/mol. Its IUPAC name is 5-[(2,3-dimethylphenyl)diazenyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-[(2,3-dimethylphenyl)diazenyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID137089106
Molecular FormulaC12H12N4O2S
Molecular Weight276.32 g/mol
Exact Mass276.07
IUPAC Name5-[(2,3-dimethylphenyl)diazenyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1cccc(/N=N/c2c(O)[nH]c(=S)[nH]c2=O)c1C
InChIInChI=1S/C12H12N4O2S/c1-6-4-3-5-8(7(6)2)15-16-9-10(17)13-12(19)14-11(9)18/h3-5H,1-2H3,(H3,13,14,17,18,19)/b16-15+
InChIKeyDRAUHWIGVFNBSH-FOCLMDBBSA-N
XLogP3.17
TPSA93.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

Analyze 5-[(2,3-dimethylphenyl)diazenyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(2,3-dimethylphenyl)diazenyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-[(2,3-dimethylphenyl)diazenyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one (CID 137089106) is 5-[(2,3-dimethylphenyl)diazenyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-[(2,3-dimethylphenyl)diazenyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-[(2,3-dimethylphenyl)diazenyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one is Cc1cccc(/N=N/c2c(O)[nH]c(=S)[nH]c2=O)c1C.
What is the InChIKey of 5-[(2,3-dimethylphenyl)diazenyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is DRAUHWIGVFNBSH-FOCLMDBBSA-N. The full InChI is InChI=1S/C12H12N4O2S/c1-6-4-3-5-8(7(6)2)15-16-9-10(17)13-12(19)14-11(9)18/h3-5H,1-2H3,(H3,13,14,17,18,19)/b16-15+.
What are the key properties of 5-[(2,3-dimethylphenyl)diazenyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
5-[(2,3-dimethylphenyl)diazenyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 276.32 g/mol, XLogP of 3.17, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3-dimethylphenyl)diazenyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 137089106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).