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

C24H25FN4OS — CID 1343548

IUPAC1-[1-benzyl-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone
SMILESCC(=O)c1c(N2CCN(c3ccc(F)cc3)CC2)nc(=S)n(Cc2ccccc2)c1C
InChIInChI=1S/C24H25FN4OS/c1-17-22(18(2)30)23(26-24(31)29(17)16-19-6-4-3-5-7-19)28-14-12-27(13-15-28)21-10-8-20(25)9-11-21/h3-11H,12-16H2,1-2H3
InChIKeyQJGFLFQWZLGHSD-UHFFFAOYSA-N
MW436.56 g/mol
LogP4.64
Rot. Bonds5

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

1-[1-benzyl-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone (PubChem CID 1343548) has the molecular formula C24H25FN4OS and a molecular weight of 436.56 g/mol. Its IUPAC name is 1-[1-benzyl-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-benzyl-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone
PubChem CID1343548
Molecular FormulaC24H25FN4OS
Molecular Weight436.56 g/mol
Exact Mass436.17
IUPAC Name1-[1-benzyl-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone
SMILESCC(=O)c1c(N2CCN(c3ccc(F)cc3)CC2)nc(=S)n(Cc2ccccc2)c1C
InChIInChI=1S/C24H25FN4OS/c1-17-22(18(2)30)23(26-24(31)29(17)16-19-6-4-3-5-7-19)28-14-12-27(13-15-28)21-10-8-20(25)9-11-21/h3-11H,12-16H2,1-2H3
InChIKeyQJGFLFQWZLGHSD-UHFFFAOYSA-N
XLogP4.64
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[1-benzyl-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-[1-Benzyl-4-(4-benzyl-1-piperazinyl)-6-methyl-2-thioxo-1,2-dihydro-5-pyrimidinyl]ethanone
CID 1226365
1-[1-Benzyl-6-methyl-4-(4-methyl-1-piperazinyl)-2-thioxo-1,2-dihydro-5-pyrimidinyl]ethanone
CID 1349070
1-{6-Methyl-1-phenyl-4-[(2-phenylethyl)amino]-2-thioxo-1,2-dihydropyrimidin-5-yl}ethanone
CID 1358228
1-(6-Methyl-1-phenyl-4-piperidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone
CID 873512
1-[1-(2,5-Dimethylphenyl)-6-methyl-4-(4-methyl-1-piperazinyl)-2-thioxo-1,2-dihydro-5-pyrimidinyl]ethanone
CID 1315815
1-[1-Ethyl-4-[4-(4-fluorophenyl)-1-piperazinyl]-6-methyl-2-sulfanylidene-5-pyrimidinyl]ethanone
CID 1316596
1-[6-Methyl-1-phenyl-4-(4-phenylpiperazin-1-yl)-2-thioxo-1,2-dihydropyrimidin-5-yl]ethanone
CID 1357539
1-{4-[4-(2-Hydroxyethyl)-1-piperazinyl]-6-methyl-1-phenyl-2-thioxo-1,2-dihydro-5-pyrimidinyl}ethanone
CID 1491039
1-{4-[4-(Diphenylmethyl)-1-piperazinyl]-1-ethyl-6-methyl-2-thioxo-1,2-dihydro-5-pyrimidinyl}ethanone
CID 2192054
1-[4-(4-Benzylpiperazin-1-yl)-6-methyl-1-phenyl-2-thioxo-1,2-dihydropyrimidin-5-yl]ethanone
CID 5184323
1-[4-[4-(4-Fluorophenyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone
CID 1011124
2-(4-Fluorophenyl)-3-{2-[4-(4-fluorophenyl)piperazin-1-YL]-2-oxoethyl}-6-methyl-3,4-dihydropyrimidin-4-one
CID 49807284

Frequently Asked Questions

What is the IUPAC name of 1-[1-benzyl-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone?
The IUPAC name of 1-[1-benzyl-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone (CID 1343548) is 1-[1-benzyl-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[1-benzyl-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[1-benzyl-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone is CC(=O)c1c(N2CCN(c3ccc(F)cc3)CC2)nc(=S)n(Cc2ccccc2)c1C.
What is the InChIKey of 1-[1-benzyl-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone?
The InChIKey is QJGFLFQWZLGHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4OS/c1-17-22(18(2)30)23(26-24(31)29(17)16-19-6-4-3-5-7-19)28-14-12-27(13-15-28)21-10-8-20(25)9-11-21/h3-11H,12-16H2,1-2H3.
What are the key properties of 1-[1-benzyl-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone?
1-[1-benzyl-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone has a molecular weight of 436.56 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzyl-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone is sourced from PubChem (CID 1343548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).