1-butan-2-yl-6-hydroxy-5-(2-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one

C17H21N3O2S — CID 3656484

IUPAC1-butan-2-yl-6-hydroxy-5-(2-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one
SMILESCCC(C)n1c(O)c(/C=N/CCc2ccccc2)c(=O)[nH]c1=S
InChIInChI=1S/C17H21N3O2S/c1-3-12(2)20-16(22)14(15(21)19-17(20)23)11-18-10-9-13-7-5-4-6-8-13/h4-8,11-12,22H,3,9-10H2,1-2H3,(H,19,21,23)/b18-11+
InChIKeyYYSVZELMZONNFB-WOJGMQOQSA-N
MW331.44 g/mol
LogP3.24
Rot. Bonds6

About 1-butan-2-yl-6-hydroxy-5-(2-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one

1-butan-2-yl-6-hydroxy-5-(2-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 3656484) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 1-butan-2-yl-6-hydroxy-5-(2-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-butan-2-yl-6-hydroxy-5-(2-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID3656484
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name1-butan-2-yl-6-hydroxy-5-(2-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one
SMILESCCC(C)n1c(O)c(/C=N/CCc2ccccc2)c(=O)[nH]c1=S
InChIInChI=1S/C17H21N3O2S/c1-3-12(2)20-16(22)14(15(21)19-17(20)23)11-18-10-9-13-7-5-4-6-8-13/h4-8,11-12,22H,3,9-10H2,1-2H3,(H,19,21,23)/b18-11+
InChIKeyYYSVZELMZONNFB-WOJGMQOQSA-N
XLogP3.24
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-butan-2-yl-6-hydroxy-5-(2-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-6-hydroxy-5-(2-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-butan-2-yl-6-hydroxy-5-(2-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one (CID 3656484) is 1-butan-2-yl-6-hydroxy-5-(2-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-butan-2-yl-6-hydroxy-5-(2-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-butan-2-yl-6-hydroxy-5-(2-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one is CCC(C)n1c(O)c(/C=N/CCc2ccccc2)c(=O)[nH]c1=S.
What is the InChIKey of 1-butan-2-yl-6-hydroxy-5-(2-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is YYSVZELMZONNFB-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-3-12(2)20-16(22)14(15(21)19-17(20)23)11-18-10-9-13-7-5-4-6-8-13/h4-8,11-12,22H,3,9-10H2,1-2H3,(H,19,21,23)/b18-11+.
What are the key properties of 1-butan-2-yl-6-hydroxy-5-(2-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one?
1-butan-2-yl-6-hydroxy-5-(2-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 331.44 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-6-hydroxy-5-(2-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 3656484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).