3-ethoxy-5-(4-methylpyrimidin-2-yl)sulfanylaniline

C13H15N3OS — CID 80738164

IUPAC3-ethoxy-5-(4-methylpyrimidin-2-yl)sulfanylaniline
SMILESCCOc1cc(N)cc(Sc2nccc(C)n2)c1
InChIInChI=1S/C13H15N3OS/c1-3-17-11-6-10(14)7-12(8-11)18-13-15-5-4-9(2)16-13/h4-8H,3,14H2,1-2H3
InChIKeyZSPJBOQDGHACTE-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.92
Rot. Bonds4

About 3-ethoxy-5-(4-methylpyrimidin-2-yl)sulfanylaniline

3-ethoxy-5-(4-methylpyrimidin-2-yl)sulfanylaniline (PubChem CID 80738164) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 3-ethoxy-5-(4-methylpyrimidin-2-yl)sulfanylaniline.

Molecular Properties

Compound Name3-ethoxy-5-(4-methylpyrimidin-2-yl)sulfanylaniline
PubChem CID80738164
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name3-ethoxy-5-(4-methylpyrimidin-2-yl)sulfanylaniline
SMILESCCOc1cc(N)cc(Sc2nccc(C)n2)c1
InChIInChI=1S/C13H15N3OS/c1-3-17-11-6-10(14)7-12(8-11)18-13-15-5-4-9(2)16-13/h4-8H,3,14H2,1-2H3
InChIKeyZSPJBOQDGHACTE-UHFFFAOYSA-N
XLogP2.92
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-5-(4-methylpyrimidin-2-yl)sulfanylaniline?
The IUPAC name of 3-ethoxy-5-(4-methylpyrimidin-2-yl)sulfanylaniline (CID 80738164) is 3-ethoxy-5-(4-methylpyrimidin-2-yl)sulfanylaniline.
What is the SMILES notation for 3-ethoxy-5-(4-methylpyrimidin-2-yl)sulfanylaniline?
The canonical SMILES for 3-ethoxy-5-(4-methylpyrimidin-2-yl)sulfanylaniline is CCOc1cc(N)cc(Sc2nccc(C)n2)c1.
What is the InChIKey of 3-ethoxy-5-(4-methylpyrimidin-2-yl)sulfanylaniline?
The InChIKey is ZSPJBOQDGHACTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-3-17-11-6-10(14)7-12(8-11)18-13-15-5-4-9(2)16-13/h4-8H,3,14H2,1-2H3.
What are the key properties of 3-ethoxy-5-(4-methylpyrimidin-2-yl)sulfanylaniline?
3-ethoxy-5-(4-methylpyrimidin-2-yl)sulfanylaniline has a molecular weight of 261.35 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-5-(4-methylpyrimidin-2-yl)sulfanylaniline is sourced from PubChem (CID 80738164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).