1-[4-(4-benzylpiperazin-1-yl)-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone

C24H26N4OS — CID 5184323

IUPAC1-[4-(4-benzylpiperazin-1-yl)-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone
SMILESCC(=O)c1c(N2CCN(Cc3ccccc3)CC2)nc(=S)n(-c2ccccc2)c1C
InChIInChI=1S/C24H26N4OS/c1-18-22(19(2)29)23(25-24(30)28(18)21-11-7-4-8-12-21)27-15-13-26(14-16-27)17-20-9-5-3-6-10-20/h3-12H,13-17H2,1-2H3
InChIKeyAHMLOLDNWKPJLS-UHFFFAOYSA-N
MW418.57 g/mol
LogP4.44
Rot. Bonds5

About 1-[4-(4-benzylpiperazin-1-yl)-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone

1-[4-(4-benzylpiperazin-1-yl)-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone (PubChem CID 5184323) has the molecular formula C24H26N4OS and a molecular weight of 418.57 g/mol. Its IUPAC name is 1-[4-(4-benzylpiperazin-1-yl)-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-benzylpiperazin-1-yl)-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone
PubChem CID5184323
Molecular FormulaC24H26N4OS
Molecular Weight418.57 g/mol
Exact Mass418.18
IUPAC Name1-[4-(4-benzylpiperazin-1-yl)-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone
SMILESCC(=O)c1c(N2CCN(Cc3ccccc3)CC2)nc(=S)n(-c2ccccc2)c1C
InChIInChI=1S/C24H26N4OS/c1-18-22(19(2)29)23(25-24(30)28(18)21-11-7-4-8-12-21)27-15-13-26(14-16-27)17-20-9-5-3-6-10-20/h3-12H,13-17H2,1-2H3
InChIKeyAHMLOLDNWKPJLS-UHFFFAOYSA-N
XLogP4.44
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-(4-benzylpiperazin-1-yl)-6-methyl-1-phenyl-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-[4-(4-benzylpiperazin-1-yl)-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone?
The IUPAC name of 1-[4-(4-benzylpiperazin-1-yl)-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone (CID 5184323) is 1-[4-(4-benzylpiperazin-1-yl)-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[4-(4-benzylpiperazin-1-yl)-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[4-(4-benzylpiperazin-1-yl)-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone is CC(=O)c1c(N2CCN(Cc3ccccc3)CC2)nc(=S)n(-c2ccccc2)c1C.
What is the InChIKey of 1-[4-(4-benzylpiperazin-1-yl)-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone?
The InChIKey is AHMLOLDNWKPJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4OS/c1-18-22(19(2)29)23(25-24(30)28(18)21-11-7-4-8-12-21)27-15-13-26(14-16-27)17-20-9-5-3-6-10-20/h3-12H,13-17H2,1-2H3.
What are the key properties of 1-[4-(4-benzylpiperazin-1-yl)-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone?
1-[4-(4-benzylpiperazin-1-yl)-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone has a molecular weight of 418.57 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-benzylpiperazin-1-yl)-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone is sourced from PubChem (CID 5184323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).