1-[(E)-but-2-enyl]-5-ethyl-6-phenylsulfanylpyrimidine-2,4-dione

C16H18N2O2S — CID 18925233

IUPAC1-[(E)-but-2-enyl]-5-ethyl-6-phenylsulfanylpyrimidine-2,4-dione
SMILESC/C=C/Cn1c(Sc2ccccc2)c(CC)c(=O)[nH]c1=O
InChIInChI=1S/C16H18N2O2S/c1-3-5-11-18-15(21-12-9-7-6-8-10-12)13(4-2)14(19)17-16(18)20/h3,5-10H,4,11H2,1-2H3,(H,17,19,20)/b5-3+
InChIKeyWGECJGNPKQXZOD-HWKANZROSA-N
MW302.40 g/mol
LogP2.83
Rot. Bonds5

About 1-[(E)-but-2-enyl]-5-ethyl-6-phenylsulfanylpyrimidine-2,4-dione

1-[(E)-but-2-enyl]-5-ethyl-6-phenylsulfanylpyrimidine-2,4-dione (PubChem CID 18925233) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 1-[(E)-but-2-enyl]-5-ethyl-6-phenylsulfanylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(E)-but-2-enyl]-5-ethyl-6-phenylsulfanylpyrimidine-2,4-dione
PubChem CID18925233
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name1-[(E)-but-2-enyl]-5-ethyl-6-phenylsulfanylpyrimidine-2,4-dione
SMILESC/C=C/Cn1c(Sc2ccccc2)c(CC)c(=O)[nH]c1=O
InChIInChI=1S/C16H18N2O2S/c1-3-5-11-18-15(21-12-9-7-6-8-10-12)13(4-2)14(19)17-16(18)20/h3,5-10H,4,11H2,1-2H3,(H,17,19,20)/b5-3+
InChIKeyWGECJGNPKQXZOD-HWKANZROSA-N
XLogP2.83
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-((2-Hydroxyethoxy)methyl)-6-(phenylthio)thymine
CID 64993
1-(Cyclopropyl)methyl-5-isopropyl-6-(3,5-dimethylphenyl)thio-2,4-pyrimidinedione
CID 483496
1-(Cyclopropylmethyl)-6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-pyrimidine-2,4-dione
CID 9862341
1-(Cyclobutyl)methyl-5-isopropyl-6-(3,5-dimethylphenyl)thio-2,4-pyrimidinedione
CID 15957702
1-(Cyclopenten-1-ylmethyl)-6-(3,5-dimethylphenyl)sulfanyl-5-isopropyl-pyrimidine-2,4-dione
CID 24739079
5-Ethyl-1-ethoxymethyl-6-(phenylthio)uracil
CID 64997
1-Ethoxymethyl-phenylthio-5-ethyl-2-thiouracil
CID 3000392
1-Ethoxymethyl-6-(phenylthio)thymine
CID 452928
5-Isopropyl-1-ethoxymethyl-6-(phenylthio)uracil
CID 5495
5-Ethyl-1-((2-hydroxyethoxy)methyl)-6-(phenylthio)uracil
CID 452931
5-Ethyl-1-ethoxymethyl-6-(3,5-dimethylphenylthio)uracil
CID 453145
5-Isopropyl-1-((2-hydroxyethoxy)methyl)-6-(phenylthio)uracil
CID 453731

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-2-enyl]-5-ethyl-6-phenylsulfanylpyrimidine-2,4-dione?
The IUPAC name of 1-[(E)-but-2-enyl]-5-ethyl-6-phenylsulfanylpyrimidine-2,4-dione (CID 18925233) is 1-[(E)-but-2-enyl]-5-ethyl-6-phenylsulfanylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(E)-but-2-enyl]-5-ethyl-6-phenylsulfanylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(E)-but-2-enyl]-5-ethyl-6-phenylsulfanylpyrimidine-2,4-dione is C/C=C/Cn1c(Sc2ccccc2)c(CC)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(E)-but-2-enyl]-5-ethyl-6-phenylsulfanylpyrimidine-2,4-dione?
The InChIKey is WGECJGNPKQXZOD-HWKANZROSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-3-5-11-18-15(21-12-9-7-6-8-10-12)13(4-2)14(19)17-16(18)20/h3,5-10H,4,11H2,1-2H3,(H,17,19,20)/b5-3+.
What are the key properties of 1-[(E)-but-2-enyl]-5-ethyl-6-phenylsulfanylpyrimidine-2,4-dione?
1-[(E)-but-2-enyl]-5-ethyl-6-phenylsulfanylpyrimidine-2,4-dione has a molecular weight of 302.40 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-enyl]-5-ethyl-6-phenylsulfanylpyrimidine-2,4-dione is sourced from PubChem (CID 18925233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).