4-amino-2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1H-pyrimidin-6-one

C12H12FN3OS2 — CID 135749818

IUPAC4-amino-2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(SCCSc2ccc(F)cc2)n1
InChIInChI=1S/C12H12FN3OS2/c13-8-1-3-9(4-2-8)18-5-6-19-12-15-10(14)7-11(17)16-12/h1-4,7H,5-6H2,(H3,14,15,16,17)
InChIKeyWGWISOKXPSBNRO-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.38
Rot. Bonds5

About 4-amino-2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1H-pyrimidin-6-one

4-amino-2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 135749818) has the molecular formula C12H12FN3OS2 and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-amino-2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1H-pyrimidin-6-one
PubChem CID135749818
Molecular FormulaC12H12FN3OS2
Molecular Weight297.38 g/mol
Exact Mass297.04
IUPAC Name4-amino-2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(SCCSc2ccc(F)cc2)n1
InChIInChI=1S/C12H12FN3OS2/c13-8-1-3-9(4-2-8)18-5-6-19-12-15-10(14)7-11(17)16-12/h1-4,7H,5-6H2,(H3,14,15,16,17)
InChIKeyWGWISOKXPSBNRO-UHFFFAOYSA-N
XLogP2.38
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4,5-dihydro-1,3-thiazol-2-yl)-2-phenylsulfanylacetamide
CID 977158
6-Amino-2-({2-[(4-methylphenyl)thio]ethyl}thio)-4-pyrimidinol
CID 135547340
6-Amino-2-{[2-(phenylthio)ethyl]thio}-4-pyrimidinol
CID 135547407
6-Amino-2-({2-[(2-fluorophenyl)sulfanyl]ethyl}sulfanyl)-4(3H)-pyrimidinone
CID 135543506
2-Methyl-6-[(phenylsulfanyl)methyl]-4-pyrimidinol
CID 135454597
2,6-Diamino-5-phenylsulfanyl-3H-pyrimidin-4-one
CID 136044204
6-amino-2-[(2-fluorophenyl)methylsulfanyl]-1H-pyrimidin-4-one
CID 135448705
4(1H)-Pyrimidinone, 2-((4-fluorophenyl)thio)-6-(1-methylpropoxy)-
CID 478063
4(1H)-Pyrimidinone, 2-chloro-6-(phenylthio)-
CID 478083
4(1H)-Pyrimidinone, 2-(butylthio)-6-(phenylthio)-
CID 478084
7-{[(4-fluorophenyl)sulfanyl]methyl}-3-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 7228906
2-(sec-Butylthio)-5-methyl-6-[(phenylthio)methyl]pyrimidin-4(3H)-one
CID 135417316

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1H-pyrimidin-6-one (CID 135749818) is 4-amino-2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1H-pyrimidin-6-one is Nc1cc(=O)[nH]c(SCCSc2ccc(F)cc2)n1.
What is the InChIKey of 4-amino-2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is WGWISOKXPSBNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3OS2/c13-8-1-3-9(4-2-8)18-5-6-19-12-15-10(14)7-11(17)16-12/h1-4,7H,5-6H2,(H3,14,15,16,17).
What are the key properties of 4-amino-2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1H-pyrimidin-6-one?
4-amino-2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 297.38 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135749818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).