1-(6-methyl-1-phenyl-4-piperidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone

C18H21N3OS — CID 873512

IUPAC1-(6-methyl-1-phenyl-4-piperidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone
SMILESCC(=O)c1c(N2CCCCC2)nc(=S)n(-c2ccccc2)c1C
InChIInChI=1S/C18H21N3OS/c1-13-16(14(2)22)17(20-11-7-4-8-12-20)19-18(23)21(13)15-9-5-3-6-10-15/h3,5-6,9-10H,4,7-8,11-12H2,1-2H3
InChIKeyPNKGZSUSUOQDNL-UHFFFAOYSA-N
MW327.45 g/mol
LogP4.10
Rot. Bonds3

About 1-(6-methyl-1-phenyl-4-piperidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone

1-(6-methyl-1-phenyl-4-piperidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone (PubChem CID 873512) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is 1-(6-methyl-1-phenyl-4-piperidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone.

Molecular Properties

Compound Name1-(6-methyl-1-phenyl-4-piperidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone
PubChem CID873512
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name1-(6-methyl-1-phenyl-4-piperidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone
SMILESCC(=O)c1c(N2CCCCC2)nc(=S)n(-c2ccccc2)c1C
InChIInChI=1S/C18H21N3OS/c1-13-16(14(2)22)17(20-11-7-4-8-12-20)19-18(23)21(13)15-9-5-3-6-10-15/h3,5-6,9-10H,4,7-8,11-12H2,1-2H3
InChIKeyPNKGZSUSUOQDNL-UHFFFAOYSA-N
XLogP4.10
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-acetyl-6-methyl-4-(4-morpholinyl)-1-phenyl-2(1H)-pyrimidinone
CID 839888
1-[6-Methyl-1-phenyl-4-(1-pyrrolidinyl)-2-thioxo-1,2-dihydro-5-pyrimidinyl]ethanone
CID 687391
Ethyl 4-(5-acetyl-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-4-yl)piperazine-1-carboxylate
CID 1019679
1-[1-(2,5-Dimethylphenyl)-6-methyl-4-(4-morpholinyl)-2-thioxo-1,2-dihydro-5-pyrimidinyl]ethanone
CID 1263320
1-{6-Methyl-1-phenyl-4-[(2-phenylethyl)amino]-2-thioxo-1,2-dihydropyrimidin-5-yl}ethanone
CID 1358228
1-[1-(2,5-Dimethylphenyl)-6-methyl-4-(4-methylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]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-[6-Methyl-4-(4-morpholinyl)-1-(4-nitrophenyl)-2-thioxo-1,2-dihydro-5-pyrimidinyl]ethanone
CID 1357831
1-[4-[4-(2-Hydroxyethyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone
CID 1491039
1-(5-Acetyl-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-4-yl)piperidine-4-carboxamide
CID 1520411

Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-1-phenyl-4-piperidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone?
The IUPAC name of 1-(6-methyl-1-phenyl-4-piperidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone (CID 873512) is 1-(6-methyl-1-phenyl-4-piperidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone.
What is the SMILES notation for 1-(6-methyl-1-phenyl-4-piperidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone?
The canonical SMILES for 1-(6-methyl-1-phenyl-4-piperidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone is CC(=O)c1c(N2CCCCC2)nc(=S)n(-c2ccccc2)c1C.
What is the InChIKey of 1-(6-methyl-1-phenyl-4-piperidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone?
The InChIKey is PNKGZSUSUOQDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-13-16(14(2)22)17(20-11-7-4-8-12-20)19-18(23)21(13)15-9-5-3-6-10-15/h3,5-6,9-10H,4,7-8,11-12H2,1-2H3.
What are the key properties of 1-(6-methyl-1-phenyl-4-piperidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone?
1-(6-methyl-1-phenyl-4-piperidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone has a molecular weight of 327.45 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-1-phenyl-4-piperidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone is sourced from PubChem (CID 873512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).