S-(4,6-dimethylpyrimidin-2-yl) pyrazine-2-carbothioate

C11H10N4OS — CID 4643023

IUPACS-(4,6-dimethylpyrimidin-2-yl) pyrazine-2-carbothioate
SMILESCc1cc(C)nc(SC(=O)c2cnccn2)n1
InChIInChI=1S/C11H10N4OS/c1-7-5-8(2)15-11(14-7)17-10(16)9-6-12-3-4-13-9/h3-6H,1-2H3
InChIKeyIJFHIXBQWLVJID-UHFFFAOYSA-N
MW246.30 g/mol
LogP1.82
Rot. Bonds2

About S-(4,6-dimethylpyrimidin-2-yl) pyrazine-2-carbothioate

S-(4,6-dimethylpyrimidin-2-yl) pyrazine-2-carbothioate (PubChem CID 4643023) has the molecular formula C11H10N4OS and a molecular weight of 246.30 g/mol. Its IUPAC name is S-(4,6-dimethylpyrimidin-2-yl) pyrazine-2-carbothioate.

Molecular Properties

Compound NameS-(4,6-dimethylpyrimidin-2-yl) pyrazine-2-carbothioate
PubChem CID4643023
Molecular FormulaC11H10N4OS
Molecular Weight246.30 g/mol
Exact Mass246.06
IUPAC NameS-(4,6-dimethylpyrimidin-2-yl) pyrazine-2-carbothioate
SMILESCc1cc(C)nc(SC(=O)c2cnccn2)n1
InChIInChI=1S/C11H10N4OS/c1-7-5-8(2)15-11(14-7)17-10(16)9-6-12-3-4-13-9/h3-6H,1-2H3
InChIKeyIJFHIXBQWLVJID-UHFFFAOYSA-N
XLogP1.82
TPSA68.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(4,6-dimethylpyrimidin-2-yl) pyrazine-2-carbothioate?
The IUPAC name of S-(4,6-dimethylpyrimidin-2-yl) pyrazine-2-carbothioate (CID 4643023) is S-(4,6-dimethylpyrimidin-2-yl) pyrazine-2-carbothioate.
What is the SMILES notation for S-(4,6-dimethylpyrimidin-2-yl) pyrazine-2-carbothioate?
The canonical SMILES for S-(4,6-dimethylpyrimidin-2-yl) pyrazine-2-carbothioate is Cc1cc(C)nc(SC(=O)c2cnccn2)n1.
What is the InChIKey of S-(4,6-dimethylpyrimidin-2-yl) pyrazine-2-carbothioate?
The InChIKey is IJFHIXBQWLVJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4OS/c1-7-5-8(2)15-11(14-7)17-10(16)9-6-12-3-4-13-9/h3-6H,1-2H3.
What are the key properties of S-(4,6-dimethylpyrimidin-2-yl) pyrazine-2-carbothioate?
S-(4,6-dimethylpyrimidin-2-yl) pyrazine-2-carbothioate has a molecular weight of 246.30 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4,6-dimethylpyrimidin-2-yl) pyrazine-2-carbothioate is sourced from PubChem (CID 4643023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).