pyrazine-2-carbothioic S-acid

C5H4N2OS — CID 87249006

IUPACpyrazine-2-carbothioic S-acid
SMILESO=C(S)c1cnccn1
InChIInChI=1S/C5H4N2OS/c8-5(9)4-3-6-1-2-7-4/h1-3H,(H,8,9)
InChIKeyPIDQVJYMHMSNJB-UHFFFAOYSA-N
MW140.17 g/mol
LogP0.55
Rot. Bonds1

About pyrazine-2-carbothioic S-acid

pyrazine-2-carbothioic S-acid (PubChem CID 87249006) has the molecular formula C5H4N2OS and a molecular weight of 140.17 g/mol. Its IUPAC name is pyrazine-2-carbothioic S-acid.

Molecular Properties

Compound Namepyrazine-2-carbothioic S-acid
PubChem CID87249006
Molecular FormulaC5H4N2OS
Molecular Weight140.17 g/mol
Exact Mass140.00
IUPAC Namepyrazine-2-carbothioic S-acid
SMILESO=C(S)c1cnccn1
InChIInChI=1S/C5H4N2OS/c8-5(9)4-3-6-1-2-7-4/h1-3H,(H,8,9)
InChIKeyPIDQVJYMHMSNJB-UHFFFAOYSA-N
XLogP0.55
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.17
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tetrakis(pyrazine-2-carboxylic acid);zirconium
CID 172643699
platinum(2+);bis(pyrazine-2-carboxylic acid);dichloride
CID 54591628
potassium;hydride;pyrazine-2-carboxylic acid
CID 174693780
[dithiocarboxy(pyrazine-2-carbonyl)amino]-(pyrazine-2-carbonyl)carbamodithioic acid
CID 87511432
amino pyrazine-2-carboxylate
CID 67878279
N-deuteriopyrazine-2-carboxamide
CID 175943999
2-methyl-1-pyrazin-2-ylpropan-1-one
CID 538058
silyl pyrazine-2-carboxylate
CID 137330489
2-amino-1-pyrazin-2-ylpropan-1-one
CID 82594837
(E)-1-pyrazin-2-ylbut-2-en-1-one
CID 103453450
1-pyrazin-2-ylbut-2-en-1-one
CID 175484780
pyrazin-2-yl(pyridin-2-yl)methanone
CID 22931525

Frequently Asked Questions

What is the IUPAC name of pyrazine-2-carbothioic S-acid?
The IUPAC name of pyrazine-2-carbothioic S-acid (CID 87249006) is pyrazine-2-carbothioic S-acid.
What is the SMILES notation for pyrazine-2-carbothioic S-acid?
The canonical SMILES for pyrazine-2-carbothioic S-acid is O=C(S)c1cnccn1.
What is the InChIKey of pyrazine-2-carbothioic S-acid?
The InChIKey is PIDQVJYMHMSNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2OS/c8-5(9)4-3-6-1-2-7-4/h1-3H,(H,8,9).
What are the key properties of pyrazine-2-carbothioic S-acid?
pyrazine-2-carbothioic S-acid has a molecular weight of 140.17 g/mol, XLogP of 0.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyrazine-2-carbothioic S-acid is sourced from PubChem (CID 87249006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).