4-amino-2-(2-phenylsulfanylethylsulfanyl)-1H-pyrimidin-6-one

C12H13N3OS2 — CID 135547407

IUPAC4-amino-2-(2-phenylsulfanylethylsulfanyl)-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(SCCSc2ccccc2)n1
InChIInChI=1S/C12H13N3OS2/c13-10-8-11(16)15-12(14-10)18-7-6-17-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H3,13,14,15,16)
InChIKeyCKTCJBABPCLGFX-UHFFFAOYSA-N
MW279.39 g/mol
LogP2.24
Rot. Bonds5

About 4-amino-2-(2-phenylsulfanylethylsulfanyl)-1H-pyrimidin-6-one

4-amino-2-(2-phenylsulfanylethylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 135547407) has the molecular formula C12H13N3OS2 and a molecular weight of 279.39 g/mol. Its IUPAC name is 4-amino-2-(2-phenylsulfanylethylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-(2-phenylsulfanylethylsulfanyl)-1H-pyrimidin-6-one
PubChem CID135547407
Molecular FormulaC12H13N3OS2
Molecular Weight279.39 g/mol
Exact Mass279.05
IUPAC Name4-amino-2-(2-phenylsulfanylethylsulfanyl)-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(SCCSc2ccccc2)n1
InChIInChI=1S/C12H13N3OS2/c13-10-8-11(16)15-12(14-10)18-7-6-17-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H3,13,14,15,16)
InChIKeyCKTCJBABPCLGFX-UHFFFAOYSA-N
XLogP2.24
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 52.24
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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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2-phenylsulfanylethylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-(2-phenylsulfanylethylsulfanyl)-1H-pyrimidin-6-one (CID 135547407) is 4-amino-2-(2-phenylsulfanylethylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-(2-phenylsulfanylethylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-(2-phenylsulfanylethylsulfanyl)-1H-pyrimidin-6-one is Nc1cc(=O)[nH]c(SCCSc2ccccc2)n1.
What is the InChIKey of 4-amino-2-(2-phenylsulfanylethylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is CKTCJBABPCLGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS2/c13-10-8-11(16)15-12(14-10)18-7-6-17-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H3,13,14,15,16).
What are the key properties of 4-amino-2-(2-phenylsulfanylethylsulfanyl)-1H-pyrimidin-6-one?
4-amino-2-(2-phenylsulfanylethylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 279.39 g/mol, XLogP of 2.24, 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-phenylsulfanylethylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135547407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).