S-(4-methylpyrimidin-2-yl) pyrazine-2-carbothioate

C10H8N4OS — CID 2323547

IUPACS-(4-methylpyrimidin-2-yl) pyrazine-2-carbothioate
SMILESCc1ccnc(SC(=O)c2cnccn2)n1
InChIInChI=1S/C10H8N4OS/c1-7-2-3-13-10(14-7)16-9(15)8-6-11-4-5-12-8/h2-6H,1H3
InChIKeyHYECPXOHORDANR-UHFFFAOYSA-N
MW232.27 g/mol
LogP1.51
Rot. Bonds2

About S-(4-methylpyrimidin-2-yl) pyrazine-2-carbothioate

S-(4-methylpyrimidin-2-yl) pyrazine-2-carbothioate (PubChem CID 2323547) has the molecular formula C10H8N4OS and a molecular weight of 232.27 g/mol. Its IUPAC name is S-(4-methylpyrimidin-2-yl) pyrazine-2-carbothioate.

Molecular Properties

Compound NameS-(4-methylpyrimidin-2-yl) pyrazine-2-carbothioate
PubChem CID2323547
Molecular FormulaC10H8N4OS
Molecular Weight232.27 g/mol
Exact Mass232.04
IUPAC NameS-(4-methylpyrimidin-2-yl) pyrazine-2-carbothioate
SMILESCc1ccnc(SC(=O)c2cnccn2)n1
InChIInChI=1S/C10H8N4OS/c1-7-2-3-13-10(14-7)16-9(15)8-6-11-4-5-12-8/h2-6H,1H3
InChIKeyHYECPXOHORDANR-UHFFFAOYSA-N
XLogP1.51
TPSA68.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.27
LogP ≤ 51.51
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-methylpyrimidin-2-yl) pyrazine-2-carbothioate?
The IUPAC name of S-(4-methylpyrimidin-2-yl) pyrazine-2-carbothioate (CID 2323547) is S-(4-methylpyrimidin-2-yl) pyrazine-2-carbothioate.
What is the SMILES notation for S-(4-methylpyrimidin-2-yl) pyrazine-2-carbothioate?
The canonical SMILES for S-(4-methylpyrimidin-2-yl) pyrazine-2-carbothioate is Cc1ccnc(SC(=O)c2cnccn2)n1.
What is the InChIKey of S-(4-methylpyrimidin-2-yl) pyrazine-2-carbothioate?
The InChIKey is HYECPXOHORDANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4OS/c1-7-2-3-13-10(14-7)16-9(15)8-6-11-4-5-12-8/h2-6H,1H3.
What are the key properties of S-(4-methylpyrimidin-2-yl) pyrazine-2-carbothioate?
S-(4-methylpyrimidin-2-yl) pyrazine-2-carbothioate has a molecular weight of 232.27 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylpyrimidin-2-yl) pyrazine-2-carbothioate is sourced from PubChem (CID 2323547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).