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

C23H23FN4OS — CID 1011124

IUPAC1-[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone
SMILESCC(=O)c1c(N2CCN(c3ccc(F)cc3)CC2)nc(=S)n(-c2ccccc2)c1C
InChIInChI=1S/C23H23FN4OS/c1-16-21(17(2)29)22(25-23(30)28(16)20-6-4-3-5-7-20)27-14-12-26(13-15-27)19-10-8-18(24)9-11-19/h3-11H,12-15H2,1-2H3
InChIKeyZGZUHOQNEWPZGG-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.58
Rot. Bonds4

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

1-[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone (PubChem CID 1011124) has the molecular formula C23H23FN4OS and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone
PubChem CID1011124
Molecular FormulaC23H23FN4OS
Molecular Weight422.53 g/mol
Exact Mass422.16
IUPAC Name1-[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone
SMILESCC(=O)c1c(N2CCN(c3ccc(F)cc3)CC2)nc(=S)n(-c2ccccc2)c1C
InChIInChI=1S/C23H23FN4OS/c1-16-21(17(2)29)22(25-23(30)28(16)20-6-4-3-5-7-20)27-14-12-26(13-15-27)19-10-8-18(24)9-11-19/h3-11H,12-15H2,1-2H3
InChIKeyZGZUHOQNEWPZGG-UHFFFAOYSA-N
XLogP4.58
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(6-Methyl-1-phenyl-4-pyrrolidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone
CID 687391
Ethyl 4-(5-acetyl-6-methyl-1-phenyl-2-thioxo-1,2-dihydropyrimidin-4-yl)piperazine-1-carboxylate
CID 1019679
1-[1-Benzyl-4-(4-benzyl-1-piperazinyl)-6-methyl-2-thioxo-1,2-dihydro-5-pyrimidinyl]ethanone
CID 1226365
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-{1-Benzyl-4-[4-(4-fluorophenyl)-1-piperazinyl]-6-methyl-2-thioxo-1,2-dihydro-5-pyrimidinyl}ethanone
CID 1343548
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-(5-Acetyl-6-methyl-1-phenyl-2-thioxo-1,2-dihydro-4-pyrimidinyl)-4-piperidinecarboxamide
CID 1520411
1-[4-(4-Benzylpiperazin-1-yl)-6-methyl-1-phenyl-2-thioxo-1,2-dihydropyrimidin-5-yl]ethanone
CID 5184323

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone?
The IUPAC name of 1-[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone (CID 1011124) is 1-[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone is CC(=O)c1c(N2CCN(c3ccc(F)cc3)CC2)nc(=S)n(-c2ccccc2)c1C.
What is the InChIKey of 1-[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone?
The InChIKey is ZGZUHOQNEWPZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4OS/c1-16-21(17(2)29)22(25-23(30)28(16)20-6-4-3-5-7-20)27-14-12-26(13-15-27)19-10-8-18(24)9-11-19/h3-11H,12-15H2,1-2H3.
What are the key properties of 1-[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone?
1-[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone has a molecular weight of 422.53 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone is sourced from PubChem (CID 1011124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).