2-[5-chloro-3-methyl-8-(methylamino)imidazo[1,2-a]pyrazin-6-yl]ethynyl thiohypoiodite

C10H8ClIN4S — CID 142817073

IUPAC2-[5-chloro-3-methyl-8-(methylamino)imidazo[1,2-a]pyrazin-6-yl]ethynyl thiohypoiodite
SMILESCNc1nc(C#CSI)c(Cl)n2c(C)cnc12
InChIInChI=1S/C10H8ClIN4S/c1-6-5-14-10-9(13-2)15-7(3-4-17-12)8(11)16(6)10/h5H,1-2H3,(H,13,15)
InChIKeyKTUNHHTYISXQDJ-UHFFFAOYSA-N
MW378.63 g/mol
LogP3.13
Rot. Bonds1

About 2-[5-chloro-3-methyl-8-(methylamino)imidazo[1,2-a]pyrazin-6-yl]ethynyl thiohypoiodite

2-[5-chloro-3-methyl-8-(methylamino)imidazo[1,2-a]pyrazin-6-yl]ethynyl thiohypoiodite (PubChem CID 142817073) has the molecular formula C10H8ClIN4S and a molecular weight of 378.63 g/mol. Its IUPAC name is 2-[5-chloro-3-methyl-8-(methylamino)imidazo[1,2-a]pyrazin-6-yl]ethynyl thiohypoiodite.

Molecular Properties

Compound Name2-[5-chloro-3-methyl-8-(methylamino)imidazo[1,2-a]pyrazin-6-yl]ethynyl thiohypoiodite
PubChem CID142817073
Molecular FormulaC10H8ClIN4S
Molecular Weight378.63 g/mol
Exact Mass377.92
IUPAC Name2-[5-chloro-3-methyl-8-(methylamino)imidazo[1,2-a]pyrazin-6-yl]ethynyl thiohypoiodite
SMILESCNc1nc(C#CSI)c(Cl)n2c(C)cnc12
InChIInChI=1S/C10H8ClIN4S/c1-6-5-14-10-9(13-2)15-7(3-4-17-12)8(11)16(6)10/h5H,1-2H3,(H,13,15)
InChIKeyKTUNHHTYISXQDJ-UHFFFAOYSA-N
XLogP3.13
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.63
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-3-methyl-8-(methylamino)imidazo[1,2-a]pyrazin-6-yl]ethynyl thiohypoiodite?
The IUPAC name of 2-[5-chloro-3-methyl-8-(methylamino)imidazo[1,2-a]pyrazin-6-yl]ethynyl thiohypoiodite (CID 142817073) is 2-[5-chloro-3-methyl-8-(methylamino)imidazo[1,2-a]pyrazin-6-yl]ethynyl thiohypoiodite.
What is the SMILES notation for 2-[5-chloro-3-methyl-8-(methylamino)imidazo[1,2-a]pyrazin-6-yl]ethynyl thiohypoiodite?
The canonical SMILES for 2-[5-chloro-3-methyl-8-(methylamino)imidazo[1,2-a]pyrazin-6-yl]ethynyl thiohypoiodite is CNc1nc(C#CSI)c(Cl)n2c(C)cnc12.
What is the InChIKey of 2-[5-chloro-3-methyl-8-(methylamino)imidazo[1,2-a]pyrazin-6-yl]ethynyl thiohypoiodite?
The InChIKey is KTUNHHTYISXQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClIN4S/c1-6-5-14-10-9(13-2)15-7(3-4-17-12)8(11)16(6)10/h5H,1-2H3,(H,13,15).
What are the key properties of 2-[5-chloro-3-methyl-8-(methylamino)imidazo[1,2-a]pyrazin-6-yl]ethynyl thiohypoiodite?
2-[5-chloro-3-methyl-8-(methylamino)imidazo[1,2-a]pyrazin-6-yl]ethynyl thiohypoiodite has a molecular weight of 378.63 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-3-methyl-8-(methylamino)imidazo[1,2-a]pyrazin-6-yl]ethynyl thiohypoiodite is sourced from PubChem (CID 142817073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).