N-[(E)-(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pentanamide

C11H16N4O3S — CID 135440905

IUPACN-[(E)-(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pentanamide
SMILESCCCCC(=O)N/N=C/c1c(O)n(C)c(=S)[nH]c1=O
InChIInChI=1S/C11H16N4O3S/c1-3-4-5-8(16)14-12-6-7-9(17)13-11(19)15(2)10(7)18/h6,18H,3-5H2,1-2H3,(H,14,16)(H,13,17,19)/b12-6+
InChIKeyLJXHLERYQVOMBF-WUXMJOGZSA-N
MW284.34 g/mol
LogP0.79
Rot. Bonds5

About N-[(E)-(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pentanamide

N-[(E)-(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pentanamide (PubChem CID 135440905) has the molecular formula C11H16N4O3S and a molecular weight of 284.34 g/mol. Its IUPAC name is N-[(E)-(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pentanamide.

Molecular Properties

Compound NameN-[(E)-(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pentanamide
PubChem CID135440905
Molecular FormulaC11H16N4O3S
Molecular Weight284.34 g/mol
Exact Mass284.09
IUPAC NameN-[(E)-(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pentanamide
SMILESCCCCC(=O)N/N=C/c1c(O)n(C)c(=S)[nH]c1=O
InChIInChI=1S/C11H16N4O3S/c1-3-4-5-8(16)14-12-6-7-9(17)13-11(19)15(2)10(7)18/h6,18H,3-5H2,1-2H3,(H,14,16)(H,13,17,19)/b12-6+
InChIKeyLJXHLERYQVOMBF-WUXMJOGZSA-N
XLogP0.79
TPSA99.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(6-hydroxy-1-methyl-2,4-dioxopyrimidin-5-yl)methylideneamino]pentanamide
CID 135498901
N-[[1-[(2R)-butan-2-yl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]heptanamide
CID 136915592
N-[(E)-(1-cyclopropyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]heptanamide
CID 135473985
N-[(E)-(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]heptanamide
CID 135440906
N-[(E)-[1-(2-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pentanamide
CID 135493390
N-[(E)-(1-hexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]heptanamide
CID 135717455
N-[(E)-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)methylideneamino]pentanamide
CID 135427150
N-[(E)-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]heptanamide
CID 135440854
N-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]heptanamide
CID 3784557
N-[(Z)-[1-(4-ethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]pentanamide
CID 135650695
N-[(E)-[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]pentanamide
CID 135440877
N-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]heptanamide
CID 135481364

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pentanamide?
The IUPAC name of N-[(E)-(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pentanamide (CID 135440905) is N-[(E)-(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pentanamide.
What is the SMILES notation for N-[(E)-(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pentanamide?
The canonical SMILES for N-[(E)-(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pentanamide is CCCCC(=O)N/N=C/c1c(O)n(C)c(=S)[nH]c1=O.
What is the InChIKey of N-[(E)-(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pentanamide?
The InChIKey is LJXHLERYQVOMBF-WUXMJOGZSA-N. The full InChI is InChI=1S/C11H16N4O3S/c1-3-4-5-8(16)14-12-6-7-9(17)13-11(19)15(2)10(7)18/h6,18H,3-5H2,1-2H3,(H,14,16)(H,13,17,19)/b12-6+.
What are the key properties of N-[(E)-(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pentanamide?
N-[(E)-(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pentanamide has a molecular weight of 284.34 g/mol, XLogP of 0.79, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pentanamide is sourced from PubChem (CID 135440905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).