1-[4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl]ethanone

C15H18N2OS — CID 3033285

IUPAC1-[4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(N2C(=S)NC(C)(C)C=C2C)cc1
InChIInChI=1S/C15H18N2OS/c1-10-9-15(3,4)16-14(19)17(10)13-7-5-12(6-8-13)11(2)18/h5-9H,1-4H3,(H,16,19)
InChIKeyGWNDISICAKEBKR-UHFFFAOYSA-N
MW274.39 g/mol
LogP3.27
Rot. Bonds2

About 1-[4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl]ethanone

1-[4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl]ethanone (PubChem CID 3033285) has the molecular formula C15H18N2OS and a molecular weight of 274.39 g/mol. Its IUPAC name is 1-[4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl]ethanone
PubChem CID3033285
Molecular FormulaC15H18N2OS
Molecular Weight274.39 g/mol
Exact Mass274.11
IUPAC Name1-[4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(N2C(=S)NC(C)(C)C=C2C)cc1
InChIInChI=1S/C15H18N2OS/c1-10-9-15(3,4)16-14(19)17(10)13-7-5-12(6-8-13)11(2)18/h5-9H,1-4H3,(H,16,19)
InChIKeyGWNDISICAKEBKR-UHFFFAOYSA-N
XLogP3.27
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(4-Acetylphenyl)thiourea
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(E)-N-[(4-acetylphenyl)carbamothioyl]-3-phenylprop-2-enamide
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N-[(3-acetylphenyl)carbamothioyl]-2-methylbenzamide
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CID 978150

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl]ethanone?
The IUPAC name of 1-[4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl]ethanone (CID 3033285) is 1-[4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl]ethanone?
The canonical SMILES for 1-[4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl]ethanone is CC(=O)c1ccc(N2C(=S)NC(C)(C)C=C2C)cc1.
What is the InChIKey of 1-[4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl]ethanone?
The InChIKey is GWNDISICAKEBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS/c1-10-9-15(3,4)16-14(19)17(10)13-7-5-12(6-8-13)11(2)18/h5-9H,1-4H3,(H,16,19).
What are the key properties of 1-[4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl]ethanone?
1-[4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl]ethanone has a molecular weight of 274.39 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl]ethanone is sourced from PubChem (CID 3033285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).