2-[(4-fluorophenyl)methylsulfanyl]-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one

C15H17FN2OS2 — CID 136686222

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
SMILESCC(C)SCc1cc(=O)[nH]c(SCc2ccc(F)cc2)n1
InChIInChI=1S/C15H17FN2OS2/c1-10(2)20-9-13-7-14(19)18-15(17-13)21-8-11-3-5-12(16)6-4-11/h3-7,10H,8-9H2,1-2H3,(H,17,18,19)
InChIKeyHGELZJZWQWPIKS-UHFFFAOYSA-N
MW324.45 g/mol
LogP3.84
Rot. Bonds6

About 2-[(4-fluorophenyl)methylsulfanyl]-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one

2-[(4-fluorophenyl)methylsulfanyl]-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one (PubChem CID 136686222) has the molecular formula C15H17FN2OS2 and a molecular weight of 324.45 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
PubChem CID136686222
Molecular FormulaC15H17FN2OS2
Molecular Weight324.45 g/mol
Exact Mass324.08
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
SMILESCC(C)SCc1cc(=O)[nH]c(SCc2ccc(F)cc2)n1
InChIInChI=1S/C15H17FN2OS2/c1-10(2)20-9-13-7-14(19)18-15(17-13)21-8-11-3-5-12(16)6-4-11/h3-7,10H,8-9H2,1-2H3,(H,17,18,19)
InChIKeyHGELZJZWQWPIKS-UHFFFAOYSA-N
XLogP3.84
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 136686337
2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(2-methylpropyl)acetamide
CID 136615773
2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetic acid
CID 136686341
4-ethyl-2-[(3-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135561627
2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 136615744
2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 135885967
N-(4-bromophenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615795
2-[2-(4-methylphenoxy)ethylsulfanyl]-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136686243
N-(2,6-dimethylphenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615809
N-(4-acetamidophenyl)-2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136686428
2-(4-ethylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136778681
2-[(4-nitrophenyl)methylsulfanyl]-4-(propan-2-yloxymethyl)-1H-pyrimidin-6-one
CID 136687172

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one (CID 136686222) is 2-[(4-fluorophenyl)methylsulfanyl]-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one is CC(C)SCc1cc(=O)[nH]c(SCc2ccc(F)cc2)n1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one?
The InChIKey is HGELZJZWQWPIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2OS2/c1-10(2)20-9-13-7-14(19)18-15(17-13)21-8-11-3-5-12(16)6-4-11/h3-7,10H,8-9H2,1-2H3,(H,17,18,19).
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one?
2-[(4-fluorophenyl)methylsulfanyl]-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one has a molecular weight of 324.45 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136686222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).