5-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one

C18H23N3O3S — CID 135463404

IUPAC5-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCCOc1ccccc1/N=C(\C)c1c(O)n(CC)c(=S)n(CC)c1=O
InChIInChI=1S/C18H23N3O3S/c1-5-20-16(22)15(17(23)21(6-2)18(20)25)12(4)19-13-10-8-9-11-14(13)24-7-3/h8-11,22H,5-7H2,1-4H3/b19-12+
InChIKeyDHPDLLGGPRBSIH-XDHOZWIPSA-N
MW361.47 g/mol
LogP3.66
Rot. Bonds6

About 5-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one

5-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 135463404) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 5-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
PubChem CID135463404
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name5-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCCOc1ccccc1/N=C(\C)c1c(O)n(CC)c(=S)n(CC)c1=O
InChIInChI=1S/C18H23N3O3S/c1-5-20-16(22)15(17(23)21(6-2)18(20)25)12(4)19-13-10-8-9-11-14(13)24-7-3/h8-11,22H,5-7H2,1-4H3/b19-12+
InChIKeyDHPDLLGGPRBSIH-XDHOZWIPSA-N
XLogP3.66
TPSA68.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-one
CID 135727692
5-[2-(benzimidazol-1-yl)acetyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 10498608
2-[1-(1-ethyl-4-hydroxy-2-oxoquinolin-3-yl)ethylideneamino]benzenesulfonic acid
CID 135442499
5-[N-(4-ethoxyphenyl)-C-methylcarbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 1402593
5-[(2-ethoxyphenyl)diazenyl]-1H-pyrrol-2-ol
CID 137178675
1-ethyl-4-hydroxy-3-[C-methyl-N-(4-methylphenyl)carbonimidoyl]quinolin-2-one
CID 135473752
1-[bis(2-ethoxyphenyl)methyl]-2-ethoxybenzene
CID 173071394
5-[N-(cyclohexylmethyl)-C-ethylcarbonimidoyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 135599309
1-(2-ethoxyphenyl)-6-hydroxy-5-[N-[(2-methoxyphenyl)methyl]-C-methylcarbonimidoyl]pyrimidine-2,4-dione
CID 1491927
2-chloro-1-(2-ethoxyphenyl)ethanol
CID 83001097
[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate
CID 55373950
5-[(3S)-2-acetyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
CID 136830685

Frequently Asked Questions

What is the IUPAC name of 5-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 135463404) is 5-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one is CCOc1ccccc1/N=C(\C)c1c(O)n(CC)c(=S)n(CC)c1=O.
What is the InChIKey of 5-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The InChIKey is DHPDLLGGPRBSIH-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-5-20-16(22)15(17(23)21(6-2)18(20)25)12(4)19-13-10-8-9-11-14(13)24-7-3/h8-11,22H,5-7H2,1-4H3/b19-12+.
What are the key properties of 5-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
5-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 361.47 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 135463404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).