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

C16H20N2O2S — CID 931559

IUPAC6-methyl-5-[[4-(2-methylpropoxy)phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1[nH]c(=S)[nH]c(=O)c1Cc1ccc(OCC(C)C)cc1
InChIInChI=1S/C16H20N2O2S/c1-10(2)9-20-13-6-4-12(5-7-13)8-14-11(3)17-16(21)18-15(14)19/h4-7,10H,8-9H2,1-3H3,(H2,17,18,19,21)
InChIKeyLXIGGPVNBZGRRE-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.37
Rot. Bonds5

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

6-methyl-5-[[4-(2-methylpropoxy)phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 931559) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 6-methyl-5-[[4-(2-methylpropoxy)phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-5-[[4-(2-methylpropoxy)phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID931559
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name6-methyl-5-[[4-(2-methylpropoxy)phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1[nH]c(=S)[nH]c(=O)c1Cc1ccc(OCC(C)C)cc1
InChIInChI=1S/C16H20N2O2S/c1-10(2)9-20-13-6-4-12(5-7-13)8-14-11(3)17-16(21)18-15(14)19/h4-7,10H,8-9H2,1-3H3,(H2,17,18,19,21)
InChIKeyLXIGGPVNBZGRRE-UHFFFAOYSA-N
XLogP3.37
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methyl-5-[[4-(2-methylpropoxy)phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-methyl-5-[[4-(2-methylpropoxy)phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one (CID 931559) is 6-methyl-5-[[4-(2-methylpropoxy)phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-methyl-5-[[4-(2-methylpropoxy)phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-methyl-5-[[4-(2-methylpropoxy)phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one is Cc1[nH]c(=S)[nH]c(=O)c1Cc1ccc(OCC(C)C)cc1.
What is the InChIKey of 6-methyl-5-[[4-(2-methylpropoxy)phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is LXIGGPVNBZGRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-10(2)9-20-13-6-4-12(5-7-13)8-14-11(3)17-16(21)18-15(14)19/h4-7,10H,8-9H2,1-3H3,(H2,17,18,19,21).
What are the key properties of 6-methyl-5-[[4-(2-methylpropoxy)phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
6-methyl-5-[[4-(2-methylpropoxy)phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 304.42 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-[[4-(2-methylpropoxy)phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 931559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).