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

C23H24N4OS — CID 1357539

IUPAC1-[6-methyl-1-phenyl-4-(4-phenylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone
SMILESCC(=O)c1c(N2CCN(c3ccccc3)CC2)nc(=S)n(-c2ccccc2)c1C
InChIInChI=1S/C23H24N4OS/c1-17-21(18(2)28)22(24-23(29)27(17)20-11-7-4-8-12-20)26-15-13-25(14-16-26)19-9-5-3-6-10-19/h3-12H,13-16H2,1-2H3
InChIKeyJTMNVTCAWAASJR-UHFFFAOYSA-N
MW404.54 g/mol
LogP4.44
Rot. Bonds4

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

1-[6-methyl-1-phenyl-4-(4-phenylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone (PubChem CID 1357539) has the molecular formula C23H24N4OS and a molecular weight of 404.54 g/mol. Its IUPAC name is 1-[6-methyl-1-phenyl-4-(4-phenylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[6-methyl-1-phenyl-4-(4-phenylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone
PubChem CID1357539
Molecular FormulaC23H24N4OS
Molecular Weight404.54 g/mol
Exact Mass404.17
IUPAC Name1-[6-methyl-1-phenyl-4-(4-phenylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone
SMILESCC(=O)c1c(N2CCN(c3ccccc3)CC2)nc(=S)n(-c2ccccc2)c1C
InChIInChI=1S/C23H24N4OS/c1-17-21(18(2)28)22(24-23(29)27(17)20-11-7-4-8-12-20)26-15-13-25(14-16-26)19-9-5-3-6-10-19/h3-12H,13-16H2,1-2H3
InChIKeyJTMNVTCAWAASJR-UHFFFAOYSA-N
XLogP4.44
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 54.44
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-{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-(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

Frequently Asked Questions

What is the IUPAC name of 1-[6-methyl-1-phenyl-4-(4-phenylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone?
The IUPAC name of 1-[6-methyl-1-phenyl-4-(4-phenylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone (CID 1357539) is 1-[6-methyl-1-phenyl-4-(4-phenylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[6-methyl-1-phenyl-4-(4-phenylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[6-methyl-1-phenyl-4-(4-phenylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone is CC(=O)c1c(N2CCN(c3ccccc3)CC2)nc(=S)n(-c2ccccc2)c1C.
What is the InChIKey of 1-[6-methyl-1-phenyl-4-(4-phenylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone?
The InChIKey is JTMNVTCAWAASJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4OS/c1-17-21(18(2)28)22(24-23(29)27(17)20-11-7-4-8-12-20)26-15-13-25(14-16-26)19-9-5-3-6-10-19/h3-12H,13-16H2,1-2H3.
What are the key properties of 1-[6-methyl-1-phenyl-4-(4-phenylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone?
1-[6-methyl-1-phenyl-4-(4-phenylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone has a molecular weight of 404.54 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-methyl-1-phenyl-4-(4-phenylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone is sourced from PubChem (CID 1357539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).