1-(1-benzyl-6-methyl-4-morpholin-4-yl-2-sulfanylidenepyrimidin-5-yl)ethanone

C18H21N3O2S — CID 2883135

IUPAC1-(1-benzyl-6-methyl-4-morpholin-4-yl-2-sulfanylidenepyrimidin-5-yl)ethanone
SMILESCC(=O)c1c(N2CCOCC2)nc(=S)n(Cc2ccccc2)c1C
InChIInChI=1S/C18H21N3O2S/c1-13-16(14(2)22)17(20-8-10-23-11-9-20)19-18(24)21(13)12-15-6-4-3-5-7-15/h3-7H,8-12H2,1-2H3
InChIKeyYFBOYWRUWBNIKQ-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.01
Rot. Bonds4

About 1-(1-benzyl-6-methyl-4-morpholin-4-yl-2-sulfanylidenepyrimidin-5-yl)ethanone

1-(1-benzyl-6-methyl-4-morpholin-4-yl-2-sulfanylidenepyrimidin-5-yl)ethanone (PubChem CID 2883135) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 1-(1-benzyl-6-methyl-4-morpholin-4-yl-2-sulfanylidenepyrimidin-5-yl)ethanone.

Molecular Properties

Compound Name1-(1-benzyl-6-methyl-4-morpholin-4-yl-2-sulfanylidenepyrimidin-5-yl)ethanone
PubChem CID2883135
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name1-(1-benzyl-6-methyl-4-morpholin-4-yl-2-sulfanylidenepyrimidin-5-yl)ethanone
SMILESCC(=O)c1c(N2CCOCC2)nc(=S)n(Cc2ccccc2)c1C
InChIInChI=1S/C18H21N3O2S/c1-13-16(14(2)22)17(20-8-10-23-11-9-20)19-18(24)21(13)12-15-6-4-3-5-7-15/h3-7H,8-12H2,1-2H3
InChIKeyYFBOYWRUWBNIKQ-UHFFFAOYSA-N
XLogP3.01
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.01
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-[4-(4-Morpholinyl)-2-phenyl-6-thioxo-1,6-dihydro-5-pyrimidinyl]ethanone
CID 831358
1-[1-Benzyl-4-(4-benzyl-1-piperazinyl)-6-methyl-2-thioxo-1,2-dihydro-5-pyrimidinyl]ethanone
CID 1226365
1-[1-(2,5-Dimethylphenyl)-6-methyl-4-(4-morpholinyl)-2-thioxo-1,2-dihydro-5-pyrimidinyl]ethanone
CID 1263320
1-[1-Benzyl-6-methyl-4-(4-methyl-1-piperazinyl)-2-thioxo-1,2-dihydro-5-pyrimidinyl]ethanone
CID 1349070
1-[4-(Benzylamino)-1-ethyl-6-methyl-2-thioxo-1,2-dihydro-5-pyrimidinyl]ethanone
CID 892486
1-{4-[4-(Diphenylmethyl)-1-piperazinyl]-1-ethyl-6-methyl-2-thioxo-1,2-dihydro-5-pyrimidinyl}ethanone
CID 2192054
1-[6-Methyl-4-(4-morpholinyl)-1-phenyl-2-thioxo-1,2-dihydro-5-pyrimidinyl]ethanone
CID 2833639
1-(1-Benzyl-6-methyl-4-piperidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone
CID 880829
1-[1-Allyl-4-(4-benzhydrylpiperazin-1-yl)-6-methyl-2-thioxo-1,2-dihydropyrimidin-5-yl]ethanone
CID 16193071
2-(5-Acetyl-6-methyl-2-phenyl-4-thioxo-pyrimidin-1-yl)ethyl acetate
CID 16104947
2-amino-6-(2-fluorophenyl)-3-(morpholine-4-carboximidoyl)-1H-pyridin-4-one
CID 142466755
1-(1-Benzyl-6-methyl-4-pyrrolidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone
CID 839885

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-6-methyl-4-morpholin-4-yl-2-sulfanylidenepyrimidin-5-yl)ethanone?
The IUPAC name of 1-(1-benzyl-6-methyl-4-morpholin-4-yl-2-sulfanylidenepyrimidin-5-yl)ethanone (CID 2883135) is 1-(1-benzyl-6-methyl-4-morpholin-4-yl-2-sulfanylidenepyrimidin-5-yl)ethanone.
What is the SMILES notation for 1-(1-benzyl-6-methyl-4-morpholin-4-yl-2-sulfanylidenepyrimidin-5-yl)ethanone?
The canonical SMILES for 1-(1-benzyl-6-methyl-4-morpholin-4-yl-2-sulfanylidenepyrimidin-5-yl)ethanone is CC(=O)c1c(N2CCOCC2)nc(=S)n(Cc2ccccc2)c1C.
What is the InChIKey of 1-(1-benzyl-6-methyl-4-morpholin-4-yl-2-sulfanylidenepyrimidin-5-yl)ethanone?
The InChIKey is YFBOYWRUWBNIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-13-16(14(2)22)17(20-8-10-23-11-9-20)19-18(24)21(13)12-15-6-4-3-5-7-15/h3-7H,8-12H2,1-2H3.
What are the key properties of 1-(1-benzyl-6-methyl-4-morpholin-4-yl-2-sulfanylidenepyrimidin-5-yl)ethanone?
1-(1-benzyl-6-methyl-4-morpholin-4-yl-2-sulfanylidenepyrimidin-5-yl)ethanone has a molecular weight of 343.45 g/mol, XLogP of 3.01, 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-morpholin-4-yl-2-sulfanylidenepyrimidin-5-yl)ethanone is sourced from PubChem (CID 2883135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).