1-(6-methyl-1-phenyl-4-pyrrolidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone

C17H19N3OS — CID 687391

IUPAC1-(6-methyl-1-phenyl-4-pyrrolidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone
SMILESCC(=O)c1c(N2CCCC2)nc(=S)n(-c2ccccc2)c1C
InChIInChI=1S/C17H19N3OS/c1-12-15(13(2)21)16(19-10-6-7-11-19)18-17(22)20(12)14-8-4-3-5-9-14/h3-5,8-9H,6-7,10-11H2,1-2H3
InChIKeyMGKCGQDHQZCJNE-UHFFFAOYSA-N
MW313.43 g/mol
LogP3.71
Rot. Bonds3

About 1-(6-methyl-1-phenyl-4-pyrrolidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone

1-(6-methyl-1-phenyl-4-pyrrolidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone (PubChem CID 687391) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is 1-(6-methyl-1-phenyl-4-pyrrolidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone.

Molecular Properties

Compound Name1-(6-methyl-1-phenyl-4-pyrrolidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone
PubChem CID687391
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name1-(6-methyl-1-phenyl-4-pyrrolidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone
SMILESCC(=O)c1c(N2CCCC2)nc(=S)n(-c2ccccc2)c1C
InChIInChI=1S/C17H19N3OS/c1-12-15(13(2)21)16(19-10-6-7-11-19)18-17(22)20(12)14-8-4-3-5-9-14/h3-5,8-9H,6-7,10-11H2,1-2H3
InChIKeyMGKCGQDHQZCJNE-UHFFFAOYSA-N
XLogP3.71
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(6-methyl-1-phenyl-4-pyrrolidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone 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-(6-methyl-1-phenyl-4-pyrrolidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone?
The IUPAC name of 1-(6-methyl-1-phenyl-4-pyrrolidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone (CID 687391) is 1-(6-methyl-1-phenyl-4-pyrrolidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone.
What is the SMILES notation for 1-(6-methyl-1-phenyl-4-pyrrolidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone?
The canonical SMILES for 1-(6-methyl-1-phenyl-4-pyrrolidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone is CC(=O)c1c(N2CCCC2)nc(=S)n(-c2ccccc2)c1C.
What is the InChIKey of 1-(6-methyl-1-phenyl-4-pyrrolidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone?
The InChIKey is MGKCGQDHQZCJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS/c1-12-15(13(2)21)16(19-10-6-7-11-19)18-17(22)20(12)14-8-4-3-5-9-14/h3-5,8-9H,6-7,10-11H2,1-2H3.
What are the key properties of 1-(6-methyl-1-phenyl-4-pyrrolidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone?
1-(6-methyl-1-phenyl-4-pyrrolidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone has a molecular weight of 313.43 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-1-phenyl-4-pyrrolidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone is sourced from PubChem (CID 687391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).