N-[(E)-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzamide

C14H14N4O3S — CID 135432776

IUPACN-[(E)-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzamide
SMILESCn1c(O)c(/C=N/NC(=O)c2ccccc2)c(=O)n(C)c1=S
InChIInChI=1S/C14H14N4O3S/c1-17-12(20)10(13(21)18(2)14(17)22)8-15-16-11(19)9-6-4-3-5-7-9/h3-8,20H,1-2H3,(H,16,19)/b15-8+
InChIKeyVATGDBHNTZAYTF-OVCLIPMQSA-N
MW318.36 g/mol
LogP0.92
Rot. Bonds3

About N-[(E)-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzamide

N-[(E)-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzamide (PubChem CID 135432776) has the molecular formula C14H14N4O3S and a molecular weight of 318.36 g/mol. Its IUPAC name is N-[(E)-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzamide
PubChem CID135432776
Molecular FormulaC14H14N4O3S
Molecular Weight318.36 g/mol
Exact Mass318.08
IUPAC NameN-[(E)-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzamide
SMILESCn1c(O)c(/C=N/NC(=O)c2ccccc2)c(=O)n(C)c1=S
InChIInChI=1S/C14H14N4O3S/c1-17-12(20)10(13(21)18(2)14(17)22)8-15-16-11(19)9-6-4-3-5-7-9/h3-8,20H,1-2H3,(H,16,19)/b15-8+
InChIKeyVATGDBHNTZAYTF-OVCLIPMQSA-N
XLogP0.92
TPSA88.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-4-oxo-3-phenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pyridine-4-carboxamide
CID 135450467
N-[(E)-(4-hydroxy-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pyridine-4-carboxamide
CID 135420822
N-[(Z)-[4-hydroxy-1,3-bis(2-methylphenyl)-6-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide
CID 135959337
N-[(E)-(2-azido-5-cyano-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]benzamide
CID 24773852
N-[(E)-(2-fluoro-6-hydroxyphenyl)methylideneamino]benzamide
CID 135937131
N-[(E)-[3-[(E)-(benzoylhydrazinylidene)methyl]-5-[(Z)-(benzoylhydrazinylidene)methyl]phenyl]methylideneamino]benzamide
CID 45048078
N-[(E)-(1-benzyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]benzamide
CID 135421017
4-fluoro-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide
CID 135579257
N-[(Z)-(2,4-dimethyl-5-oxo-1-phenylpyrazol-3-yl)methylideneamino]benzamide
CID 9058739
N-[(E)-[1-(3-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzamide
CID 135420801
2-hydroxy-N-[(Z)-[4-hydroxy-1,3-bis(2-methoxyphenyl)-6-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzamide
CID 135650693
N-[(E)-[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzamide
CID 135987298

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzamide?
The IUPAC name of N-[(E)-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzamide (CID 135432776) is N-[(E)-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzamide.
What is the SMILES notation for N-[(E)-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzamide?
The canonical SMILES for N-[(E)-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzamide is Cn1c(O)c(/C=N/NC(=O)c2ccccc2)c(=O)n(C)c1=S.
What is the InChIKey of N-[(E)-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzamide?
The InChIKey is VATGDBHNTZAYTF-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H14N4O3S/c1-17-12(20)10(13(21)18(2)14(17)22)8-15-16-11(19)9-6-4-3-5-7-9/h3-8,20H,1-2H3,(H,16,19)/b15-8+.
What are the key properties of N-[(E)-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzamide?
N-[(E)-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzamide has a molecular weight of 318.36 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzamide is sourced from PubChem (CID 135432776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).