5-bromo-3H-[1,3]thiazolo[4,5-b]pyrazine-2-thione

C5H2BrN3S2 — CID 155796522

IUPAC5-bromo-3H-[1,3]thiazolo[4,5-b]pyrazine-2-thione
SMILESS=c1[nH]c2nc(Br)cnc2s1
InChIInChI=1S/C5H2BrN3S2/c6-2-1-7-4-3(8-2)9-5(10)11-4/h1H,(H,8,9,10)
InChIKeyCCDXZPCGNSVIRY-UHFFFAOYSA-N
MW248.13 g/mol
LogP2.51
Rot. Bonds

About 5-bromo-3H-[1,3]thiazolo[4,5-b]pyrazine-2-thione

5-bromo-3H-[1,3]thiazolo[4,5-b]pyrazine-2-thione (PubChem CID 155796522) has the molecular formula C5H2BrN3S2 and a molecular weight of 248.13 g/mol. Its IUPAC name is 5-bromo-3H-[1,3]thiazolo[4,5-b]pyrazine-2-thione.

Molecular Properties

Compound Name5-bromo-3H-[1,3]thiazolo[4,5-b]pyrazine-2-thione
PubChem CID155796522
Molecular FormulaC5H2BrN3S2
Molecular Weight248.13 g/mol
Exact Mass246.89
IUPAC Name5-bromo-3H-[1,3]thiazolo[4,5-b]pyrazine-2-thione
SMILESS=c1[nH]c2nc(Br)cnc2s1
InChIInChI=1S/C5H2BrN3S2/c6-2-1-7-4-3(8-2)9-5(10)11-4/h1H,(H,8,9,10)
InChIKeyCCDXZPCGNSVIRY-UHFFFAOYSA-N
XLogP2.51
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.13
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3H-[1,3]thiazolo[4,5-b]pyrazine-2-thione?
The IUPAC name of 5-bromo-3H-[1,3]thiazolo[4,5-b]pyrazine-2-thione (CID 155796522) is 5-bromo-3H-[1,3]thiazolo[4,5-b]pyrazine-2-thione.
What is the SMILES notation for 5-bromo-3H-[1,3]thiazolo[4,5-b]pyrazine-2-thione?
The canonical SMILES for 5-bromo-3H-[1,3]thiazolo[4,5-b]pyrazine-2-thione is S=c1[nH]c2nc(Br)cnc2s1.
What is the InChIKey of 5-bromo-3H-[1,3]thiazolo[4,5-b]pyrazine-2-thione?
The InChIKey is CCDXZPCGNSVIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2BrN3S2/c6-2-1-7-4-3(8-2)9-5(10)11-4/h1H,(H,8,9,10).
What are the key properties of 5-bromo-3H-[1,3]thiazolo[4,5-b]pyrazine-2-thione?
5-bromo-3H-[1,3]thiazolo[4,5-b]pyrazine-2-thione has a molecular weight of 248.13 g/mol, XLogP of 2.51, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3H-[1,3]thiazolo[4,5-b]pyrazine-2-thione is sourced from PubChem (CID 155796522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).