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

C5H3BrN4S — CID 155796652

IUPAC5-bromo-1,3-dihydroimidazo[4,5-b]pyrazine-2-thione
SMILESS=c1[nH]c2ncc(Br)nc2[nH]1
InChIInChI=1S/C5H3BrN4S/c6-2-1-7-3-4(8-2)10-5(11)9-3/h1H,(H2,7,8,9,10,11)
InChIKeyUMFBOPRGZZADOC-UHFFFAOYSA-N
MW231.08 g/mol
LogP1.78
Rot. Bonds

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

5-bromo-1,3-dihydroimidazo[4,5-b]pyrazine-2-thione (PubChem CID 155796652) has the molecular formula C5H3BrN4S and a molecular weight of 231.08 g/mol. Its IUPAC name is 5-bromo-1,3-dihydroimidazo[4,5-b]pyrazine-2-thione.

Molecular Properties

Compound Name5-bromo-1,3-dihydroimidazo[4,5-b]pyrazine-2-thione
PubChem CID155796652
Molecular FormulaC5H3BrN4S
Molecular Weight231.08 g/mol
Exact Mass229.93
IUPAC Name5-bromo-1,3-dihydroimidazo[4,5-b]pyrazine-2-thione
SMILESS=c1[nH]c2ncc(Br)nc2[nH]1
InChIInChI=1S/C5H3BrN4S/c6-2-1-7-3-4(8-2)10-5(11)9-3/h1H,(H2,7,8,9,10,11)
InChIKeyUMFBOPRGZZADOC-UHFFFAOYSA-N
XLogP1.78
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.08
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-1,3-dihydroimidazo[4,5-b]pyrazine-2-thione?
The IUPAC name of 5-bromo-1,3-dihydroimidazo[4,5-b]pyrazine-2-thione (CID 155796652) is 5-bromo-1,3-dihydroimidazo[4,5-b]pyrazine-2-thione.
What is the SMILES notation for 5-bromo-1,3-dihydroimidazo[4,5-b]pyrazine-2-thione?
The canonical SMILES for 5-bromo-1,3-dihydroimidazo[4,5-b]pyrazine-2-thione is S=c1[nH]c2ncc(Br)nc2[nH]1.
What is the InChIKey of 5-bromo-1,3-dihydroimidazo[4,5-b]pyrazine-2-thione?
The InChIKey is UMFBOPRGZZADOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3BrN4S/c6-2-1-7-3-4(8-2)10-5(11)9-3/h1H,(H2,7,8,9,10,11).
What are the key properties of 5-bromo-1,3-dihydroimidazo[4,5-b]pyrazine-2-thione?
5-bromo-1,3-dihydroimidazo[4,5-b]pyrazine-2-thione has a molecular weight of 231.08 g/mol, XLogP of 1.78, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,3-dihydroimidazo[4,5-b]pyrazine-2-thione is sourced from PubChem (CID 155796652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).