2-[2-oxo-2-(4-propylphenyl)ethyl]sulfanyl-1H-pyrimidin-6-one

C15H16N2O2S — CID 43218640

IUPAC2-[2-oxo-2-(4-propylphenyl)ethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCCCc1ccc(C(=O)CSc2nccc(=O)[nH]2)cc1
InChIInChI=1S/C15H16N2O2S/c1-2-3-11-4-6-12(7-5-11)13(18)10-20-15-16-9-8-14(19)17-15/h4-9H,2-3,10H2,1H3,(H,16,17,19)
InChIKeyWGEBCVNIUFLXJP-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.70
Rot. Bonds6

About 2-[2-oxo-2-(4-propylphenyl)ethyl]sulfanyl-1H-pyrimidin-6-one

2-[2-oxo-2-(4-propylphenyl)ethyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 43218640) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-[2-oxo-2-(4-propylphenyl)ethyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-oxo-2-(4-propylphenyl)ethyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID43218640
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name2-[2-oxo-2-(4-propylphenyl)ethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCCCc1ccc(C(=O)CSc2nccc(=O)[nH]2)cc1
InChIInChI=1S/C15H16N2O2S/c1-2-3-11-4-6-12(7-5-11)13(18)10-20-15-16-9-8-14(19)17-15/h4-9H,2-3,10H2,1H3,(H,16,17,19)
InChIKeyWGEBCVNIUFLXJP-UHFFFAOYSA-N
XLogP2.70
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-butylphenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 7575397
2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 43425714
N-methyl-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 39759075
N-[2-[4-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]phenyl]ethyl]acetamide
CID 135824704
methyl 4-[[[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]methyl]benzoate
CID 9144164
N-[3-[4-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]phenyl]propyl]acetamide
CID 135690918
2-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135949746
4-ethyl-3-[2-oxo-2-(4-propylphenyl)ethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 60626306
2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(propylcarbamoyl)acetamide
CID 9143912
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-1-(4-propylphenyl)ethanone
CID 7225507
2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 2341713
2-(3-hydroxybutan-2-ylsulfanyl)-1-(4-propylphenyl)ethanone
CID 107771489

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(4-propylphenyl)ethyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-oxo-2-(4-propylphenyl)ethyl]sulfanyl-1H-pyrimidin-6-one (CID 43218640) is 2-[2-oxo-2-(4-propylphenyl)ethyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-oxo-2-(4-propylphenyl)ethyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-oxo-2-(4-propylphenyl)ethyl]sulfanyl-1H-pyrimidin-6-one is CCCc1ccc(C(=O)CSc2nccc(=O)[nH]2)cc1.
What is the InChIKey of 2-[2-oxo-2-(4-propylphenyl)ethyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is WGEBCVNIUFLXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-2-3-11-4-6-12(7-5-11)13(18)10-20-15-16-9-8-14(19)17-15/h4-9H,2-3,10H2,1H3,(H,16,17,19).
What are the key properties of 2-[2-oxo-2-(4-propylphenyl)ethyl]sulfanyl-1H-pyrimidin-6-one?
2-[2-oxo-2-(4-propylphenyl)ethyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 288.37 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(4-propylphenyl)ethyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 43218640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).