5-phenyl-1-[4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl]penta-2,4-dien-1-one

C24H24N2OS — CID 2850448

IUPAC5-phenyl-1-[4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl]penta-2,4-dien-1-one
SMILESCC1=CC(C)(C)NC(=S)N1c1ccc(C(=O)C=CC=Cc2ccccc2)cc1
InChIInChI=1S/C24H24N2OS/c1-18-17-24(2,3)25-23(28)26(18)21-15-13-20(14-16-21)22(27)12-8-7-11-19-9-5-4-6-10-19/h4-17H,1-3H3,(H,25,28)
InChIKeyBFHHVOWJGPSOOJ-UHFFFAOYSA-N
MW388.54 g/mol
LogP5.52
Rot. Bonds5

About 5-phenyl-1-[4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl]penta-2,4-dien-1-one

5-phenyl-1-[4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl]penta-2,4-dien-1-one (PubChem CID 2850448) has the molecular formula C24H24N2OS and a molecular weight of 388.54 g/mol. Its IUPAC name is 5-phenyl-1-[4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl]penta-2,4-dien-1-one.

Molecular Properties

Compound Name5-phenyl-1-[4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl]penta-2,4-dien-1-one
PubChem CID2850448
Molecular FormulaC24H24N2OS
Molecular Weight388.54 g/mol
Exact Mass388.16
IUPAC Name5-phenyl-1-[4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl]penta-2,4-dien-1-one
SMILESCC1=CC(C)(C)NC(=S)N1c1ccc(C(=O)C=CC=Cc2ccccc2)cc1
InChIInChI=1S/C24H24N2OS/c1-18-17-24(2,3)25-23(28)26(18)21-15-13-20(14-16-21)22(27)12-8-7-11-19-9-5-4-6-10-19/h4-17H,1-3H3,(H,25,28)
InChIKeyBFHHVOWJGPSOOJ-UHFFFAOYSA-N
XLogP5.52
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.54
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-1-[4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl]penta-2,4-dien-1-one?
The IUPAC name of 5-phenyl-1-[4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl]penta-2,4-dien-1-one (CID 2850448) is 5-phenyl-1-[4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl]penta-2,4-dien-1-one.
What is the SMILES notation for 5-phenyl-1-[4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl]penta-2,4-dien-1-one?
The canonical SMILES for 5-phenyl-1-[4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl]penta-2,4-dien-1-one is CC1=CC(C)(C)NC(=S)N1c1ccc(C(=O)C=CC=Cc2ccccc2)cc1.
What is the InChIKey of 5-phenyl-1-[4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl]penta-2,4-dien-1-one?
The InChIKey is BFHHVOWJGPSOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2OS/c1-18-17-24(2,3)25-23(28)26(18)21-15-13-20(14-16-21)22(27)12-8-7-11-19-9-5-4-6-10-19/h4-17H,1-3H3,(H,25,28).
What are the key properties of 5-phenyl-1-[4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl]penta-2,4-dien-1-one?
5-phenyl-1-[4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl]penta-2,4-dien-1-one has a molecular weight of 388.54 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-1-[4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl]penta-2,4-dien-1-one is sourced from PubChem (CID 2850448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).