1-phenyl-2-pyrimidin-4-ylsulfanylpropan-1-one

C13H12N2OS — CID 63698537

IUPAC1-phenyl-2-pyrimidin-4-ylsulfanylpropan-1-one
SMILESCC(Sc1ccncn1)C(=O)c1ccccc1
InChIInChI=1S/C13H12N2OS/c1-10(17-12-7-8-14-9-15-12)13(16)11-5-3-2-4-6-11/h2-10H,1H3
InChIKeyGOQGPSZJIKRVEY-UHFFFAOYSA-N
MW244.32 g/mol
LogP2.84
Rot. Bonds4

About 1-phenyl-2-pyrimidin-4-ylsulfanylpropan-1-one

1-phenyl-2-pyrimidin-4-ylsulfanylpropan-1-one (PubChem CID 63698537) has the molecular formula C13H12N2OS and a molecular weight of 244.32 g/mol. Its IUPAC name is 1-phenyl-2-pyrimidin-4-ylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-phenyl-2-pyrimidin-4-ylsulfanylpropan-1-one
PubChem CID63698537
Molecular FormulaC13H12N2OS
Molecular Weight244.32 g/mol
Exact Mass244.07
IUPAC Name1-phenyl-2-pyrimidin-4-ylsulfanylpropan-1-one
SMILESCC(Sc1ccncn1)C(=O)c1ccccc1
InChIInChI=1S/C13H12N2OS/c1-10(17-12-7-8-14-9-15-12)13(16)11-5-3-2-4-6-11/h2-10H,1H3
InChIKeyGOQGPSZJIKRVEY-UHFFFAOYSA-N
XLogP2.84
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-pyrimidin-4-ylsulfanylethanol
CID 54459485
1-phenyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-one
CID 43426391
2-[(2S)-1-oxo-1-phenylpropan-2-yl]sulfanylpyridine-4-carbonitrile
CID 95634366
N-(2,2,2-trichloro-1-pyrimidin-4-ylsulfanylethyl)benzamide
CID 2830410
1-phenyl-2-pyrimidin-4-ylsulfanylethanone
CID 63698362
3-phenyl-2-pyrimidin-4-ylsulfanylpropanoic acid
CID 61252592
(2S)-1-(4-fluorophenyl)-2-pyrimidin-2-ylsulfanylpropan-1-one
CID 93040180
2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-pyrimidin-4-ylsulfanylethyl]propanamide
CID 839935
2-[(1-oxo-1-phenylpropan-2-yl)tetrasulfanyl]-1-phenylpropan-1-one
CID 101130768
1-phenyl-2-propan-2-ylsulfanylpropan-1-one
CID 60885385
1-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylpropan-1-one
CID 60603755
(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-one
CID 7730857

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-pyrimidin-4-ylsulfanylpropan-1-one?
The IUPAC name of 1-phenyl-2-pyrimidin-4-ylsulfanylpropan-1-one (CID 63698537) is 1-phenyl-2-pyrimidin-4-ylsulfanylpropan-1-one.
What is the SMILES notation for 1-phenyl-2-pyrimidin-4-ylsulfanylpropan-1-one?
The canonical SMILES for 1-phenyl-2-pyrimidin-4-ylsulfanylpropan-1-one is CC(Sc1ccncn1)C(=O)c1ccccc1.
What is the InChIKey of 1-phenyl-2-pyrimidin-4-ylsulfanylpropan-1-one?
The InChIKey is GOQGPSZJIKRVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2OS/c1-10(17-12-7-8-14-9-15-12)13(16)11-5-3-2-4-6-11/h2-10H,1H3.
What are the key properties of 1-phenyl-2-pyrimidin-4-ylsulfanylpropan-1-one?
1-phenyl-2-pyrimidin-4-ylsulfanylpropan-1-one has a molecular weight of 244.32 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-pyrimidin-4-ylsulfanylpropan-1-one is sourced from PubChem (CID 63698537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).