4-amino-2-[2-(pyrazin-2-ylmethylsulfanyl)ethylamino]-1,2,5-thiadiazol-3-one

C9H12N6OS2 — CID 70568447

IUPAC4-amino-2-[2-(pyrazin-2-ylmethylsulfanyl)ethylamino]-1,2,5-thiadiazol-3-one
SMILESNc1nsn(NCCSCc2cnccn2)c1=O
InChIInChI=1S/C9H12N6OS2/c10-8-9(16)15(18-14-8)13-3-4-17-6-7-5-11-1-2-12-7/h1-2,5,13H,3-4,6H2,(H2,10,14)
InChIKeyLOGVSFGVRVNGCN-UHFFFAOYSA-N
MW284.37 g/mol
LogP0.15
Rot. Bonds6

About 4-amino-2-[2-(pyrazin-2-ylmethylsulfanyl)ethylamino]-1,2,5-thiadiazol-3-one

4-amino-2-[2-(pyrazin-2-ylmethylsulfanyl)ethylamino]-1,2,5-thiadiazol-3-one (PubChem CID 70568447) has the molecular formula C9H12N6OS2 and a molecular weight of 284.37 g/mol. Its IUPAC name is 4-amino-2-[2-(pyrazin-2-ylmethylsulfanyl)ethylamino]-1,2,5-thiadiazol-3-one.

Molecular Properties

Compound Name4-amino-2-[2-(pyrazin-2-ylmethylsulfanyl)ethylamino]-1,2,5-thiadiazol-3-one
PubChem CID70568447
Molecular FormulaC9H12N6OS2
Molecular Weight284.37 g/mol
Exact Mass284.05
IUPAC Name4-amino-2-[2-(pyrazin-2-ylmethylsulfanyl)ethylamino]-1,2,5-thiadiazol-3-one
SMILESNc1nsn(NCCSCc2cnccn2)c1=O
InChIInChI=1S/C9H12N6OS2/c10-8-9(16)15(18-14-8)13-3-4-17-6-7-5-11-1-2-12-7/h1-2,5,13H,3-4,6H2,(H2,10,14)
InChIKeyLOGVSFGVRVNGCN-UHFFFAOYSA-N
XLogP0.15
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.37
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-(pyrazin-2-ylmethylsulfanyl)ethylamino]-1,2,5-thiadiazol-3-one?
The IUPAC name of 4-amino-2-[2-(pyrazin-2-ylmethylsulfanyl)ethylamino]-1,2,5-thiadiazol-3-one (CID 70568447) is 4-amino-2-[2-(pyrazin-2-ylmethylsulfanyl)ethylamino]-1,2,5-thiadiazol-3-one.
What is the SMILES notation for 4-amino-2-[2-(pyrazin-2-ylmethylsulfanyl)ethylamino]-1,2,5-thiadiazol-3-one?
The canonical SMILES for 4-amino-2-[2-(pyrazin-2-ylmethylsulfanyl)ethylamino]-1,2,5-thiadiazol-3-one is Nc1nsn(NCCSCc2cnccn2)c1=O.
What is the InChIKey of 4-amino-2-[2-(pyrazin-2-ylmethylsulfanyl)ethylamino]-1,2,5-thiadiazol-3-one?
The InChIKey is LOGVSFGVRVNGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6OS2/c10-8-9(16)15(18-14-8)13-3-4-17-6-7-5-11-1-2-12-7/h1-2,5,13H,3-4,6H2,(H2,10,14).
What are the key properties of 4-amino-2-[2-(pyrazin-2-ylmethylsulfanyl)ethylamino]-1,2,5-thiadiazol-3-one?
4-amino-2-[2-(pyrazin-2-ylmethylsulfanyl)ethylamino]-1,2,5-thiadiazol-3-one has a molecular weight of 284.37 g/mol, XLogP of 0.15, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-(pyrazin-2-ylmethylsulfanyl)ethylamino]-1,2,5-thiadiazol-3-one is sourced from PubChem (CID 70568447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).