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

C13H15N3OS2 — CID 135547340

IUPAC4-amino-2-[2-(4-methylphenyl)sulfanylethylsulfanyl]-1H-pyrimidin-6-one
SMILESCc1ccc(SCCSc2nc(N)cc(=O)[nH]2)cc1
InChIInChI=1S/C13H15N3OS2/c1-9-2-4-10(5-3-9)18-6-7-19-13-15-11(14)8-12(17)16-13/h2-5,8H,6-7H2,1H3,(H3,14,15,16,17)
InChIKeyGDEGUBGYCOVXOP-UHFFFAOYSA-N
MW293.42 g/mol
LogP2.54
Rot. Bonds5

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

4-amino-2-[2-(4-methylphenyl)sulfanylethylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 135547340) has the molecular formula C13H15N3OS2 and a molecular weight of 293.42 g/mol. Its IUPAC name is 4-amino-2-[2-(4-methylphenyl)sulfanylethylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[2-(4-methylphenyl)sulfanylethylsulfanyl]-1H-pyrimidin-6-one
PubChem CID135547340
Molecular FormulaC13H15N3OS2
Molecular Weight293.42 g/mol
Exact Mass293.07
IUPAC Name4-amino-2-[2-(4-methylphenyl)sulfanylethylsulfanyl]-1H-pyrimidin-6-one
SMILESCc1ccc(SCCSc2nc(N)cc(=O)[nH]2)cc1
InChIInChI=1S/C13H15N3OS2/c1-9-2-4-10(5-3-9)18-6-7-19-13-15-11(14)8-12(17)16-13/h2-5,8H,6-7H2,1H3,(H3,14,15,16,17)
InChIKeyGDEGUBGYCOVXOP-UHFFFAOYSA-N
XLogP2.54
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.42
LogP ≤ 52.54
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

2-(Benzylsulfanyl)pyrimidin-4-ol
CID 241186
2-(Benzylthio)pyrimidine-4,6-diol
CID 774009
4-hydroxy-2-(4-phenylbutylsulfanyl)-1H-pyrimidin-6-one
CID 127045103
4-hydroxy-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one
CID 127045635
6-Amino-2-[(4-tert-butylbenzyl)sulfanyl]-4-pyrimidinol
CID 135426471
ST50189370
CID 135412240
2-(Benzylsulfanyl)-6-methylpyrimidin-4-ol
CID 135412224
6-Methyl-2-({2-[(4-methylphenyl)thio]ethyl}thio)-4-pyrimidinol
CID 135414632
6-Amino-2-{[2-(phenylthio)ethyl]thio}-4-pyrimidinol
CID 135547407
2-(cinnamylthio)-6-ethylpyrimidin-4(3H)-one
CID 135561498
6-ethyl-2-(phenethylthio)pyrimidin-4(3H)-one
CID 135561607
4-amino-2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1H-pyrimidin-6-one
CID 135749818

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-(4-methylphenyl)sulfanylethylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[2-(4-methylphenyl)sulfanylethylsulfanyl]-1H-pyrimidin-6-one (CID 135547340) is 4-amino-2-[2-(4-methylphenyl)sulfanylethylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[2-(4-methylphenyl)sulfanylethylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[2-(4-methylphenyl)sulfanylethylsulfanyl]-1H-pyrimidin-6-one is Cc1ccc(SCCSc2nc(N)cc(=O)[nH]2)cc1.
What is the InChIKey of 4-amino-2-[2-(4-methylphenyl)sulfanylethylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is GDEGUBGYCOVXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS2/c1-9-2-4-10(5-3-9)18-6-7-19-13-15-11(14)8-12(17)16-13/h2-5,8H,6-7H2,1H3,(H3,14,15,16,17).
What are the key properties of 4-amino-2-[2-(4-methylphenyl)sulfanylethylsulfanyl]-1H-pyrimidin-6-one?
4-amino-2-[2-(4-methylphenyl)sulfanylethylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 293.42 g/mol, XLogP of 2.54, 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-methylphenyl)sulfanylethylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135547340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).