2-(6-phenoxypyrimidin-4-yl)sulfanylacetohydrazide

C12H12N4O2S — CID 3071613

IUPAC2-(6-phenoxypyrimidin-4-yl)sulfanylacetohydrazide
SMILESNNC(=O)CSc1cc(Oc2ccccc2)ncn1
InChIInChI=1S/C12H12N4O2S/c13-16-10(17)7-19-12-6-11(14-8-15-12)18-9-4-2-1-3-5-9/h1-6,8H,7,13H2,(H,16,17)
InChIKeyLNJSSGABUQZOPP-UHFFFAOYSA-N
MW276.32 g/mol
LogP1.35
Rot. Bonds5

About 2-(6-phenoxypyrimidin-4-yl)sulfanylacetohydrazide

2-(6-phenoxypyrimidin-4-yl)sulfanylacetohydrazide (PubChem CID 3071613) has the molecular formula C12H12N4O2S and a molecular weight of 276.32 g/mol. Its IUPAC name is 2-(6-phenoxypyrimidin-4-yl)sulfanylacetohydrazide.

Molecular Properties

Compound Name2-(6-phenoxypyrimidin-4-yl)sulfanylacetohydrazide
PubChem CID3071613
Molecular FormulaC12H12N4O2S
Molecular Weight276.32 g/mol
Exact Mass276.07
IUPAC Name2-(6-phenoxypyrimidin-4-yl)sulfanylacetohydrazide
SMILESNNC(=O)CSc1cc(Oc2ccccc2)ncn1
InChIInChI=1S/C12H12N4O2S/c13-16-10(17)7-19-12-6-11(14-8-15-12)18-9-4-2-1-3-5-9/h1-6,8H,7,13H2,(H,16,17)
InChIKeyLNJSSGABUQZOPP-UHFFFAOYSA-N
XLogP1.35
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 2-(6-phenoxypyrimidin-4-yl)sulfanylacetohydrazide?
The IUPAC name of 2-(6-phenoxypyrimidin-4-yl)sulfanylacetohydrazide (CID 3071613) is 2-(6-phenoxypyrimidin-4-yl)sulfanylacetohydrazide.
What is the SMILES notation for 2-(6-phenoxypyrimidin-4-yl)sulfanylacetohydrazide?
The canonical SMILES for 2-(6-phenoxypyrimidin-4-yl)sulfanylacetohydrazide is NNC(=O)CSc1cc(Oc2ccccc2)ncn1.
What is the InChIKey of 2-(6-phenoxypyrimidin-4-yl)sulfanylacetohydrazide?
The InChIKey is LNJSSGABUQZOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S/c13-16-10(17)7-19-12-6-11(14-8-15-12)18-9-4-2-1-3-5-9/h1-6,8H,7,13H2,(H,16,17).
What are the key properties of 2-(6-phenoxypyrimidin-4-yl)sulfanylacetohydrazide?
2-(6-phenoxypyrimidin-4-yl)sulfanylacetohydrazide has a molecular weight of 276.32 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-phenoxypyrimidin-4-yl)sulfanylacetohydrazide is sourced from PubChem (CID 3071613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).