6-hydroxy-5-[(4-propan-2-ylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one

C14H16N2O2S — CID 23908349

IUPAC6-hydroxy-5-[(4-propan-2-ylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCC(C)c1ccc(Cc2c(O)[nH]c(=S)[nH]c2=O)cc1
InChIInChI=1S/C14H16N2O2S/c1-8(2)10-5-3-9(4-6-10)7-11-12(17)15-14(19)16-13(11)18/h3-6,8H,7H2,1-2H3,(H3,15,16,17,18,19)
InChIKeyVAGBMTXRMXCVRI-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.85
Rot. Bonds3

About 6-hydroxy-5-[(4-propan-2-ylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one

6-hydroxy-5-[(4-propan-2-ylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 23908349) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 6-hydroxy-5-[(4-propan-2-ylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-5-[(4-propan-2-ylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID23908349
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name6-hydroxy-5-[(4-propan-2-ylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCC(C)c1ccc(Cc2c(O)[nH]c(=S)[nH]c2=O)cc1
InChIInChI=1S/C14H16N2O2S/c1-8(2)10-5-3-9(4-6-10)7-11-12(17)15-14(19)16-13(11)18/h3-6,8H,7H2,1-2H3,(H3,15,16,17,18,19)
InChIKeyVAGBMTXRMXCVRI-UHFFFAOYSA-N
XLogP2.85
TPSA68.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 6-hydroxy-5-[(4-propan-2-ylphenyl)methyl]-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 6-hydroxy-5-[(4-propan-2-ylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-hydroxy-5-[(4-propan-2-ylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one (CID 23908349) is 6-hydroxy-5-[(4-propan-2-ylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-5-[(4-propan-2-ylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-hydroxy-5-[(4-propan-2-ylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one is CC(C)c1ccc(Cc2c(O)[nH]c(=S)[nH]c2=O)cc1.
What is the InChIKey of 6-hydroxy-5-[(4-propan-2-ylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is VAGBMTXRMXCVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-8(2)10-5-3-9(4-6-10)7-11-12(17)15-14(19)16-13(11)18/h3-6,8H,7H2,1-2H3,(H3,15,16,17,18,19).
What are the key properties of 6-hydroxy-5-[(4-propan-2-ylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
6-hydroxy-5-[(4-propan-2-ylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 276.36 g/mol, XLogP of 2.85, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[(4-propan-2-ylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 23908349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).