1-[2-(cyclohexen-1-yl)ethyl]-5-[3-(dimethylamino)propyliminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one

C18H28N4O2S — CID 4601983

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-5-[3-(dimethylamino)propyliminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCN(C)CCC/N=C/c1c(O)n(CCC2=CCCCC2)c(=S)[nH]c1=O
InChIInChI=1S/C18H28N4O2S/c1-21(2)11-6-10-19-13-15-16(23)20-18(25)22(17(15)24)12-9-14-7-4-3-5-8-14/h7,13,24H,3-6,8-12H2,1-2H3,(H,20,23,25)/b19-13+
InChIKeyDOAPGYNDAVNUOK-CPNJWEJPSA-N
MW364.52 g/mol
LogP2.87
Rot. Bonds8

About 1-[2-(cyclohexen-1-yl)ethyl]-5-[3-(dimethylamino)propyliminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one

1-[2-(cyclohexen-1-yl)ethyl]-5-[3-(dimethylamino)propyliminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 4601983) has the molecular formula C18H28N4O2S and a molecular weight of 364.52 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-5-[3-(dimethylamino)propyliminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-5-[3-(dimethylamino)propyliminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
PubChem CID4601983
Molecular FormulaC18H28N4O2S
Molecular Weight364.52 g/mol
Exact Mass364.19
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-5-[3-(dimethylamino)propyliminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCN(C)CCC/N=C/c1c(O)n(CCC2=CCCCC2)c(=S)[nH]c1=O
InChIInChI=1S/C18H28N4O2S/c1-21(2)11-6-10-19-13-15-16(23)20-18(25)22(17(15)24)12-9-14-7-4-3-5-8-14/h7,13,24H,3-6,8-12H2,1-2H3,(H,20,23,25)/b19-13+
InChIKeyDOAPGYNDAVNUOK-CPNJWEJPSA-N
XLogP2.87
TPSA73.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.52
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]-6-hydroxy-5-(2-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one
CID 3629953
1-[[1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-phenylthiourea
CID 3768498
1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-(morpholin-4-yliminomethyl)pyrimidine-2,4-dione
CID 1399658
N-[(E)-[1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-hydroxybenzamide
CID 135473969
5-[(1-benzylpiperidin-4-yl)iminomethyl]-1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxypyrimidine-2,4-dione
CID 665850
3-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 807484
5-[[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-6-hydroxy-1-propyl-2-sulfanylidenepyrimidin-4-one
CID 135869800
3-[2-(cyclohexen-1-yl)ethyl]-1H-benzimidazole-2-thione
CID 82089640
1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 4563166
3-[2-(cyclohexen-1-yl)ethyl]-6-methyl-1H-benzimidazole-2-thione
CID 107850907
3-[2-(cyclohexen-1-yl)ethyl]-5-[[1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate
CID 3488980
4-chloro-3-[2-(cyclohexen-1-yl)ethyl]-1H-benzimidazole-2-thione
CID 107850927

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-5-[3-(dimethylamino)propyliminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-5-[3-(dimethylamino)propyliminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 4601983) is 1-[2-(cyclohexen-1-yl)ethyl]-5-[3-(dimethylamino)propyliminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-5-[3-(dimethylamino)propyliminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-5-[3-(dimethylamino)propyliminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one is CN(C)CCC/N=C/c1c(O)n(CCC2=CCCCC2)c(=S)[nH]c1=O.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-5-[3-(dimethylamino)propyliminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The InChIKey is DOAPGYNDAVNUOK-CPNJWEJPSA-N. The full InChI is InChI=1S/C18H28N4O2S/c1-21(2)11-6-10-19-13-15-16(23)20-18(25)22(17(15)24)12-9-14-7-4-3-5-8-14/h7,13,24H,3-6,8-12H2,1-2H3,(H,20,23,25)/b19-13+.
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-5-[3-(dimethylamino)propyliminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
1-[2-(cyclohexen-1-yl)ethyl]-5-[3-(dimethylamino)propyliminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 364.52 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-5-[3-(dimethylamino)propyliminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 4601983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).