1-[(4R)-6-methyl-4-[(E)-2-phenylethenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone

C15H16N2OS — CID 838332

IUPAC1-[(4R)-6-methyl-4-[(E)-2-phenylethenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
SMILESCC(=O)C1=C(C)NC(=S)N[C@@H]1/C=C/c1ccccc1
InChIInChI=1S/C15H16N2OS/c1-10-14(11(2)18)13(17-15(19)16-10)9-8-12-6-4-3-5-7-12/h3-9,13H,1-2H3,(H2,16,17,19)/b9-8+/t13-/m1/s1
InChIKeyJEIRNADLEPAYAA-MMQHEFTJSA-N
MW272.37 g/mol
LogP2.41
Rot. Bonds3

About 1-[(4R)-6-methyl-4-[(E)-2-phenylethenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone

1-[(4R)-6-methyl-4-[(E)-2-phenylethenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone (PubChem CID 838332) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is 1-[(4R)-6-methyl-4-[(E)-2-phenylethenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[(4R)-6-methyl-4-[(E)-2-phenylethenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
PubChem CID838332
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Name1-[(4R)-6-methyl-4-[(E)-2-phenylethenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
SMILESCC(=O)C1=C(C)NC(=S)N[C@@H]1/C=C/c1ccccc1
InChIInChI=1S/C15H16N2OS/c1-10-14(11(2)18)13(17-15(19)16-10)9-8-12-6-4-3-5-7-12/h3-9,13H,1-2H3,(H2,16,17,19)/b9-8+/t13-/m1/s1
InChIKeyJEIRNADLEPAYAA-MMQHEFTJSA-N
XLogP2.41
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1-[(4R)-6-methyl-4-[(E)-2-phenylethenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[(4R)-6-methyl-4-[(E)-2-phenylethenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone (CID 838332) is 1-[(4R)-6-methyl-4-[(E)-2-phenylethenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[(4R)-6-methyl-4-[(E)-2-phenylethenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[(4R)-6-methyl-4-[(E)-2-phenylethenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone is CC(=O)C1=C(C)NC(=S)N[C@@H]1/C=C/c1ccccc1.
What is the InChIKey of 1-[(4R)-6-methyl-4-[(E)-2-phenylethenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
The InChIKey is JEIRNADLEPAYAA-MMQHEFTJSA-N. The full InChI is InChI=1S/C15H16N2OS/c1-10-14(11(2)18)13(17-15(19)16-10)9-8-12-6-4-3-5-7-12/h3-9,13H,1-2H3,(H2,16,17,19)/b9-8+/t13-/m1/s1.
What are the key properties of 1-[(4R)-6-methyl-4-[(E)-2-phenylethenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
1-[(4R)-6-methyl-4-[(E)-2-phenylethenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone has a molecular weight of 272.37 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-6-methyl-4-[(E)-2-phenylethenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone is sourced from PubChem (CID 838332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).