4-methyl-2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one

C13H14N4OS — CID 135519952

IUPAC4-methyl-2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
SMILESCSc1ccc(/C=N/Nc2nc(C)cc(=O)[nH]2)cc1
InChIInChI=1S/C13H14N4OS/c1-9-7-12(18)16-13(15-9)17-14-8-10-3-5-11(19-2)6-4-10/h3-8H,1-2H3,(H2,15,16,17,18)/b14-8+
InChIKeyKPVDFRTUUXFPIL-RIYZIHGNSA-N
MW274.35 g/mol
LogP2.25
Rot. Bonds4

About 4-methyl-2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one

4-methyl-2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one (PubChem CID 135519952) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is 4-methyl-2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
PubChem CID135519952
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Name4-methyl-2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
SMILESCSc1ccc(/C=N/Nc2nc(C)cc(=O)[nH]2)cc1
InChIInChI=1S/C13H14N4OS/c1-9-7-12(18)16-13(15-9)17-14-8-10-3-5-11(19-2)6-4-10/h3-8H,1-2H3,(H2,15,16,17,18)/b14-8+
InChIKeyKPVDFRTUUXFPIL-RIYZIHGNSA-N
XLogP2.25
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one (CID 135519952) is 4-methyl-2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one is CSc1ccc(/C=N/Nc2nc(C)cc(=O)[nH]2)cc1.
What is the InChIKey of 4-methyl-2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one?
The InChIKey is KPVDFRTUUXFPIL-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-9-7-12(18)16-13(15-9)17-14-8-10-3-5-11(19-2)6-4-10/h3-8H,1-2H3,(H2,15,16,17,18)/b14-8+.
What are the key properties of 4-methyl-2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one?
4-methyl-2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one has a molecular weight of 274.35 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135519952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).