4-oxo-6-[(E)-2-phenylethenyl]-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile

C13H11N3OS — CID 166678942

IUPAC4-oxo-6-[(E)-2-phenylethenyl]-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile
SMILESN#CC1=C(/C=C/c2ccccc2)NC(S)NC1=O
InChIInChI=1S/C13H11N3OS/c14-8-10-11(15-13(18)16-12(10)17)7-6-9-4-2-1-3-5-9/h1-7,13,15,18H,(H,16,17)/b7-6+
InChIKeyAALQYDMVJOWUOJ-VOTSOKGWSA-N
MW257.32 g/mol
LogP1.41
Rot. Bonds2

About 4-oxo-6-[(E)-2-phenylethenyl]-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile

4-oxo-6-[(E)-2-phenylethenyl]-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile (PubChem CID 166678942) has the molecular formula C13H11N3OS and a molecular weight of 257.32 g/mol. Its IUPAC name is 4-oxo-6-[(E)-2-phenylethenyl]-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-oxo-6-[(E)-2-phenylethenyl]-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile
PubChem CID166678942
Molecular FormulaC13H11N3OS
Molecular Weight257.32 g/mol
Exact Mass257.06
IUPAC Name4-oxo-6-[(E)-2-phenylethenyl]-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile
SMILESN#CC1=C(/C=C/c2ccccc2)NC(S)NC1=O
InChIInChI=1S/C13H11N3OS/c14-8-10-11(15-13(18)16-12(10)17)7-6-9-4-2-1-3-5-9/h1-7,13,15,18H,(H,16,17)/b7-6+
InChIKeyAALQYDMVJOWUOJ-VOTSOKGWSA-N
XLogP1.41
TPSA64.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-6-[(E)-2-phenylethenyl]-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-oxo-6-[(E)-2-phenylethenyl]-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile (CID 166678942) is 4-oxo-6-[(E)-2-phenylethenyl]-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-oxo-6-[(E)-2-phenylethenyl]-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-oxo-6-[(E)-2-phenylethenyl]-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile is N#CC1=C(/C=C/c2ccccc2)NC(S)NC1=O.
What is the InChIKey of 4-oxo-6-[(E)-2-phenylethenyl]-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile?
The InChIKey is AALQYDMVJOWUOJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H11N3OS/c14-8-10-11(15-13(18)16-12(10)17)7-6-9-4-2-1-3-5-9/h1-7,13,15,18H,(H,16,17)/b7-6+.
What are the key properties of 4-oxo-6-[(E)-2-phenylethenyl]-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile?
4-oxo-6-[(E)-2-phenylethenyl]-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile has a molecular weight of 257.32 g/mol, XLogP of 1.41, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-6-[(E)-2-phenylethenyl]-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 166678942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).