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

C15H18N2O3S — CID 824182

IUPAC6-hydroxy-5-[[4-(2-methylpropoxy)phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCC(C)COc1ccc(Cc2c(O)[nH]c(=S)[nH]c2=O)cc1
InChIInChI=1S/C15H18N2O3S/c1-9(2)8-20-11-5-3-10(4-6-11)7-12-13(18)16-15(21)17-14(12)19/h3-6,9H,7-8H2,1-2H3,(H3,16,17,18,19,21)
InChIKeyHNSUXVPRUHXOOQ-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.76
Rot. Bonds5

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

6-hydroxy-5-[[4-(2-methylpropoxy)phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 824182) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 6-hydroxy-5-[[4-(2-methylpropoxy)phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-5-[[4-(2-methylpropoxy)phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID824182
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name6-hydroxy-5-[[4-(2-methylpropoxy)phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCC(C)COc1ccc(Cc2c(O)[nH]c(=S)[nH]c2=O)cc1
InChIInChI=1S/C15H18N2O3S/c1-9(2)8-20-11-5-3-10(4-6-11)7-12-13(18)16-15(21)17-14(12)19/h3-6,9H,7-8H2,1-2H3,(H3,16,17,18,19,21)
InChIKeyHNSUXVPRUHXOOQ-UHFFFAOYSA-N
XLogP2.76
TPSA78.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[[4-(2-methylpropoxy)phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-hydroxy-5-[[4-(2-methylpropoxy)phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one (CID 824182) is 6-hydroxy-5-[[4-(2-methylpropoxy)phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-5-[[4-(2-methylpropoxy)phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-hydroxy-5-[[4-(2-methylpropoxy)phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one is CC(C)COc1ccc(Cc2c(O)[nH]c(=S)[nH]c2=O)cc1.
What is the InChIKey of 6-hydroxy-5-[[4-(2-methylpropoxy)phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is HNSUXVPRUHXOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-9(2)8-20-11-5-3-10(4-6-11)7-12-13(18)16-15(21)17-14(12)19/h3-6,9H,7-8H2,1-2H3,(H3,16,17,18,19,21).
What are the key properties of 6-hydroxy-5-[[4-(2-methylpropoxy)phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
6-hydroxy-5-[[4-(2-methylpropoxy)phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 306.39 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[[4-(2-methylpropoxy)phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 824182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).