6-oxo-4-phenyl-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile

C14H11N3OS — CID 135448862

IUPAC6-oxo-4-phenyl-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile
SMILESC=CCSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C14H11N3OS/c1-2-8-19-14-16-12(10-6-4-3-5-7-10)11(9-15)13(18)17-14/h2-7H,1,8H2,(H,16,17,18)
InChIKeyGWGKADDUPDQNBU-UHFFFAOYSA-N
MW269.33 g/mol
LogP2.59
Rot. Bonds4

About 6-oxo-4-phenyl-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile

6-oxo-4-phenyl-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile (PubChem CID 135448862) has the molecular formula C14H11N3OS and a molecular weight of 269.33 g/mol. Its IUPAC name is 6-oxo-4-phenyl-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-oxo-4-phenyl-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile
PubChem CID135448862
Molecular FormulaC14H11N3OS
Molecular Weight269.33 g/mol
Exact Mass269.06
IUPAC Name6-oxo-4-phenyl-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile
SMILESC=CCSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C14H11N3OS/c1-2-8-19-14-16-12(10-6-4-3-5-7-10)11(9-15)13(18)17-14/h2-7H,1,8H2,(H,16,17,18)
InChIKeyGWGKADDUPDQNBU-UHFFFAOYSA-N
XLogP2.59
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-Benzyl-2-(cyclohexylsulfanyl)-3,4-dihydropyrimidin-4-one
CID 135402808
6-Benzyl-2-(benzylthio)-5-methylpyrimidin-4(3H)-one
CID 135924204
2-(Allylthio)-6-benzyl-5-methylpyrimidin-4(3H)-one
CID 135924221
6-Benzyl-5-methyl-2-(3-phenylpropylthio)pyrimidin-4(3H)-one
CID 135924224
6-Benzyl-5-methyl-2-(benzylthio)pyrimidin-4(3H)-one
CID 136086741
6-Benzyl-5-methyl-2-(1-phenylethylthio)pyrimidin-4(3H)-one
CID 136086748
4-benzyl-2-(ethoxymethylsulfanyl)-5-methyl-1H-pyrimidin-6-one
CID 136086749
ST50189370
CID 135412240
2-Amino-6-oxo-4-phenyl-1,6-dihydropyrimidine-5-carbonitrile
CID 135724997
2-(Benzylsulfanyl)-6-methylpyrimidin-4-ol
CID 135412224
2-(methylthio)-6-phenylpyrimidin-4(3H)-one
CID 135408535
6-[(2,6-Difluorophenyl)methyl]-2-(propan-2-ylsulfanyl)-3,4-dihydropyrimidin-4-one
CID 135402749

Frequently Asked Questions

What is the IUPAC name of 6-oxo-4-phenyl-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-oxo-4-phenyl-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile (CID 135448862) is 6-oxo-4-phenyl-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-oxo-4-phenyl-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-oxo-4-phenyl-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile is C=CCSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 6-oxo-4-phenyl-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is GWGKADDUPDQNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3OS/c1-2-8-19-14-16-12(10-6-4-3-5-7-10)11(9-15)13(18)17-14/h2-7H,1,8H2,(H,16,17,18).
What are the key properties of 6-oxo-4-phenyl-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile?
6-oxo-4-phenyl-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 269.33 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-4-phenyl-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135448862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).