6-amino-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-4-one

C12H13N3OS — CID 2231080

IUPAC6-amino-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-4-one
SMILESNc1cc(=O)[nH]c(=S)n1CCc1ccccc1
InChIInChI=1S/C12H13N3OS/c13-10-8-11(16)14-12(17)15(10)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7,13H2,(H,14,16,17)
InChIKeyBYKIKPOWQPJKOC-UHFFFAOYSA-N
MW247.32 g/mol
LogP1.73
Rot. Bonds3

About 6-amino-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-4-one

6-amino-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 2231080) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 6-amino-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-amino-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID2231080
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name6-amino-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-4-one
SMILESNc1cc(=O)[nH]c(=S)n1CCc1ccccc1
InChIInChI=1S/C12H13N3OS/c13-10-8-11(16)14-12(17)15(10)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7,13H2,(H,14,16,17)
InChIKeyBYKIKPOWQPJKOC-UHFFFAOYSA-N
XLogP1.73
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 697057
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CID 1409300
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CID 308654
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CID 237962
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CID 250746
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CID 146025749
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CID 1511383
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CID 308653
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CID 146025746
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CID 697326
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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-amino-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-4-one (CID 2231080) is 6-amino-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-amino-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-amino-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-4-one is Nc1cc(=O)[nH]c(=S)n1CCc1ccccc1.
What is the InChIKey of 6-amino-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is BYKIKPOWQPJKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c13-10-8-11(16)14-12(17)15(10)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7,13H2,(H,14,16,17).
What are the key properties of 6-amino-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-4-one?
6-amino-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 247.32 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 2231080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).