S-pyrimidin-2-yl pyrazine-2-carbothioate

C9H6N4OS — CID 3690018

IUPACS-pyrimidin-2-yl pyrazine-2-carbothioate
SMILESO=C(Sc1ncccn1)c1cnccn1
InChIInChI=1S/C9H6N4OS/c14-8(7-6-10-4-5-11-7)15-9-12-2-1-3-13-9/h1-6H
InChIKeyGEALYMGZRZBVOR-UHFFFAOYSA-N
MW218.24 g/mol
LogP1.20
Rot. Bonds2

About S-pyrimidin-2-yl pyrazine-2-carbothioate

S-pyrimidin-2-yl pyrazine-2-carbothioate (PubChem CID 3690018) has the molecular formula C9H6N4OS and a molecular weight of 218.24 g/mol. Its IUPAC name is S-pyrimidin-2-yl pyrazine-2-carbothioate.

Molecular Properties

Compound NameS-pyrimidin-2-yl pyrazine-2-carbothioate
PubChem CID3690018
Molecular FormulaC9H6N4OS
Molecular Weight218.24 g/mol
Exact Mass218.03
IUPAC NameS-pyrimidin-2-yl pyrazine-2-carbothioate
SMILESO=C(Sc1ncccn1)c1cnccn1
InChIInChI=1S/C9H6N4OS/c14-8(7-6-10-4-5-11-7)15-9-12-2-1-3-13-9/h1-6H
InChIKeyGEALYMGZRZBVOR-UHFFFAOYSA-N
XLogP1.20
TPSA68.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.24
LogP ≤ 51.20
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-pyrimidin-2-yl pyrazine-2-carbothioate?
The IUPAC name of S-pyrimidin-2-yl pyrazine-2-carbothioate (CID 3690018) is S-pyrimidin-2-yl pyrazine-2-carbothioate.
What is the SMILES notation for S-pyrimidin-2-yl pyrazine-2-carbothioate?
The canonical SMILES for S-pyrimidin-2-yl pyrazine-2-carbothioate is O=C(Sc1ncccn1)c1cnccn1.
What is the InChIKey of S-pyrimidin-2-yl pyrazine-2-carbothioate?
The InChIKey is GEALYMGZRZBVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4OS/c14-8(7-6-10-4-5-11-7)15-9-12-2-1-3-13-9/h1-6H.
What are the key properties of S-pyrimidin-2-yl pyrazine-2-carbothioate?
S-pyrimidin-2-yl pyrazine-2-carbothioate has a molecular weight of 218.24 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-pyrimidin-2-yl pyrazine-2-carbothioate is sourced from PubChem (CID 3690018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).