4-ethyl-2-[(E)-3-phenylprop-2-enyl]sulfanyl-1H-pyrimidin-6-one

C15H16N2OS — CID 135561498

IUPAC4-ethyl-2-[(E)-3-phenylprop-2-enyl]sulfanyl-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(SC/C=C/c2ccccc2)n1
InChIInChI=1S/C15H16N2OS/c1-2-13-11-14(18)17-15(16-13)19-10-6-9-12-7-4-3-5-8-12/h3-9,11H,2,10H2,1H3,(H,16,17,18)/b9-6+
InChIKeyKHENRKMKUYDQMM-RMKNXTFCSA-N
MW272.37 g/mol
LogP3.14
Rot. Bonds5

About 4-ethyl-2-[(E)-3-phenylprop-2-enyl]sulfanyl-1H-pyrimidin-6-one

4-ethyl-2-[(E)-3-phenylprop-2-enyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 135561498) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is 4-ethyl-2-[(E)-3-phenylprop-2-enyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-ethyl-2-[(E)-3-phenylprop-2-enyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID135561498
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Name4-ethyl-2-[(E)-3-phenylprop-2-enyl]sulfanyl-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(SC/C=C/c2ccccc2)n1
InChIInChI=1S/C15H16N2OS/c1-2-13-11-14(18)17-15(16-13)19-10-6-9-12-7-4-3-5-8-12/h3-9,11H,2,10H2,1H3,(H,16,17,18)/b9-6+
InChIKeyKHENRKMKUYDQMM-RMKNXTFCSA-N
XLogP3.14
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[(E)-3-phenylprop-2-enyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-ethyl-2-[(E)-3-phenylprop-2-enyl]sulfanyl-1H-pyrimidin-6-one (CID 135561498) is 4-ethyl-2-[(E)-3-phenylprop-2-enyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-ethyl-2-[(E)-3-phenylprop-2-enyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-ethyl-2-[(E)-3-phenylprop-2-enyl]sulfanyl-1H-pyrimidin-6-one is CCc1cc(=O)[nH]c(SC/C=C/c2ccccc2)n1.
What is the InChIKey of 4-ethyl-2-[(E)-3-phenylprop-2-enyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is KHENRKMKUYDQMM-RMKNXTFCSA-N. The full InChI is InChI=1S/C15H16N2OS/c1-2-13-11-14(18)17-15(16-13)19-10-6-9-12-7-4-3-5-8-12/h3-9,11H,2,10H2,1H3,(H,16,17,18)/b9-6+.
What are the key properties of 4-ethyl-2-[(E)-3-phenylprop-2-enyl]sulfanyl-1H-pyrimidin-6-one?
4-ethyl-2-[(E)-3-phenylprop-2-enyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 272.37 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[(E)-3-phenylprop-2-enyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135561498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).