1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-(2-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one

C21H25N3O2S — CID 3629953

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-(2-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(CCC2=CCCCC2)c(O)c1/C=N/CCc1ccccc1
InChIInChI=1S/C21H25N3O2S/c25-19-18(15-22-13-11-16-7-3-1-4-8-16)20(26)24(21(27)23-19)14-12-17-9-5-2-6-10-17/h1,3-4,7-9,15,26H,2,5-6,10-14H2,(H,23,25,27)/b22-15+
InChIKeyLVQDNVHNPFBJBT-PXLXIMEGSA-N
MW383.52 g/mol
LogP4.16
Rot. Bonds7

About 1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-(2-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one

1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-(2-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 3629953) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-(2-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-(2-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID3629953
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-(2-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(CCC2=CCCCC2)c(O)c1/C=N/CCc1ccccc1
InChIInChI=1S/C21H25N3O2S/c25-19-18(15-22-13-11-16-7-3-1-4-8-16)20(26)24(21(27)23-19)14-12-17-9-5-2-6-10-17/h1,3-4,7-9,15,26H,2,5-6,10-14H2,(H,23,25,27)/b22-15+
InChIKeyLVQDNVHNPFBJBT-PXLXIMEGSA-N
XLogP4.16
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-(cyclohexen-1-yl)ethyl]-5-[3-(dimethylamino)propyliminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 4601983
1-[[1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-phenylthiourea
CID 3768498
5-[(1-benzylpiperidin-4-yl)iminomethyl]-1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxypyrimidine-2,4-dione
CID 665850
N-[(E)-[1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-hydroxybenzamide
CID 135473969
1-butan-2-yl-6-hydroxy-5-(2-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one
CID 3656484
1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-(morpholin-4-yliminomethyl)pyrimidine-2,4-dione
CID 1399658
5-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]iminomethyl]-6-hydroxy-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-4-one
CID 135900843
3-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 807484
3-[2-(cyclohexen-1-yl)ethyliminomethyl]-1H-indol-2-ol
CID 2256128
3-[2-(cyclohexen-1-yl)ethyl]-1H-benzimidazole-2-thione
CID 82089640
3-[2-(cyclohexen-1-yl)ethyl]-1H-benzimidazol-2-one
CID 82084909
1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(phenylhydrazinylidene)methyl]-2-sulfanylidenepyrimidin-4-one
CID 3733071

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-(2-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-(2-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one (CID 3629953) is 1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-(2-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-(2-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-(2-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one is O=c1[nH]c(=S)n(CCC2=CCCCC2)c(O)c1/C=N/CCc1ccccc1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-(2-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is LVQDNVHNPFBJBT-PXLXIMEGSA-N. The full InChI is InChI=1S/C21H25N3O2S/c25-19-18(15-22-13-11-16-7-3-1-4-8-16)20(26)24(21(27)23-19)14-12-17-9-5-2-6-10-17/h1,3-4,7-9,15,26H,2,5-6,10-14H2,(H,23,25,27)/b22-15+.
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-(2-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one?
1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-(2-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 383.52 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-(2-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 3629953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).