1-[1-benzyl-6-methyl-4-(4-methylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone

C19H24N4OS — CID 1349070

IUPAC1-[1-benzyl-6-methyl-4-(4-methylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone
SMILESCC(=O)c1c(N2CCN(C)CC2)nc(=S)n(Cc2ccccc2)c1C
InChIInChI=1S/C19H24N4OS/c1-14-17(15(2)24)18(22-11-9-21(3)10-12-22)20-19(25)23(14)13-16-7-5-4-6-8-16/h4-8H,9-13H2,1-3H3
InChIKeyPEUKTWMUIUNJCN-UHFFFAOYSA-N
MW356.50 g/mol
LogP2.92
Rot. Bonds4

About 1-[1-benzyl-6-methyl-4-(4-methylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone

1-[1-benzyl-6-methyl-4-(4-methylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone (PubChem CID 1349070) has the molecular formula C19H24N4OS and a molecular weight of 356.50 g/mol. Its IUPAC name is 1-[1-benzyl-6-methyl-4-(4-methylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-benzyl-6-methyl-4-(4-methylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone
PubChem CID1349070
Molecular FormulaC19H24N4OS
Molecular Weight356.50 g/mol
Exact Mass356.17
IUPAC Name1-[1-benzyl-6-methyl-4-(4-methylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone
SMILESCC(=O)c1c(N2CCN(C)CC2)nc(=S)n(Cc2ccccc2)c1C
InChIInChI=1S/C19H24N4OS/c1-14-17(15(2)24)18(22-11-9-21(3)10-12-22)20-19(25)23(14)13-16-7-5-4-6-8-16/h4-8H,9-13H2,1-3H3
InChIKeyPEUKTWMUIUNJCN-UHFFFAOYSA-N
XLogP2.92
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[1-benzyl-6-methyl-4-(4-methylpiperazin-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-[1-benzyl-6-methyl-4-(4-methylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone?
The IUPAC name of 1-[1-benzyl-6-methyl-4-(4-methylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone (CID 1349070) is 1-[1-benzyl-6-methyl-4-(4-methylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[1-benzyl-6-methyl-4-(4-methylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[1-benzyl-6-methyl-4-(4-methylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone is CC(=O)c1c(N2CCN(C)CC2)nc(=S)n(Cc2ccccc2)c1C.
What is the InChIKey of 1-[1-benzyl-6-methyl-4-(4-methylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone?
The InChIKey is PEUKTWMUIUNJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4OS/c1-14-17(15(2)24)18(22-11-9-21(3)10-12-22)20-19(25)23(14)13-16-7-5-4-6-8-16/h4-8H,9-13H2,1-3H3.
What are the key properties of 1-[1-benzyl-6-methyl-4-(4-methylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone?
1-[1-benzyl-6-methyl-4-(4-methylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone has a molecular weight of 356.50 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzyl-6-methyl-4-(4-methylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone is sourced from PubChem (CID 1349070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).