6-ethyl-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one

C17H22N2O2S — CID 83953435

IUPAC6-ethyl-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCc1[nH]c(=S)[nH]c(=O)c1Cc1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C17H22N2O2S/c1-5-14-13(15(20)19-16(22)18-14)10-11-6-8-12(9-7-11)21-17(2,3)4/h6-9H,5,10H2,1-4H3,(H2,18,19,20,22)
InChIKeyISGZNVFZFCNYHE-UHFFFAOYSA-N
MW318.44 g/mol
LogP3.76
Rot. Bonds4

About 6-ethyl-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one

6-ethyl-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 83953435) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 6-ethyl-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-ethyl-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID83953435
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name6-ethyl-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCc1[nH]c(=S)[nH]c(=O)c1Cc1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C17H22N2O2S/c1-5-14-13(15(20)19-16(22)18-14)10-11-6-8-12(9-7-11)21-17(2,3)4/h6-9H,5,10H2,1-4H3,(H2,18,19,20,22)
InChIKeyISGZNVFZFCNYHE-UHFFFAOYSA-N
XLogP3.76
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.76
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-ethyl-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-ethyl-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one (CID 83953435) is 6-ethyl-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-ethyl-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-ethyl-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one is CCc1[nH]c(=S)[nH]c(=O)c1Cc1ccc(OC(C)(C)C)cc1.
What is the InChIKey of 6-ethyl-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is ISGZNVFZFCNYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-5-14-13(15(20)19-16(22)18-14)10-11-6-8-12(9-7-11)21-17(2,3)4/h6-9H,5,10H2,1-4H3,(H2,18,19,20,22).
What are the key properties of 6-ethyl-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
6-ethyl-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 318.44 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 83953435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).