3-methyl-N-sulfanylperoxy-1,2,4-thiadiazol-5-amine

C3H5N3O2S2 — CID 23545116

IUPAC3-methyl-N-sulfanylperoxy-1,2,4-thiadiazol-5-amine
SMILESCc1nsc(NOOS)n1
InChIInChI=1S/C3H5N3O2S2/c1-2-4-3(10-6-2)5-7-8-9/h9H,1H3,(H,4,5,6)
InChIKeyYUIMWZDHPLWNLL-UHFFFAOYSA-N
MW179.23 g/mol
LogP0.97
Rot. Bonds3

About 3-methyl-N-sulfanylperoxy-1,2,4-thiadiazol-5-amine

3-methyl-N-sulfanylperoxy-1,2,4-thiadiazol-5-amine (PubChem CID 23545116) has the molecular formula C3H5N3O2S2 and a molecular weight of 179.23 g/mol. Its IUPAC name is 3-methyl-N-sulfanylperoxy-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-methyl-N-sulfanylperoxy-1,2,4-thiadiazol-5-amine
PubChem CID23545116
Molecular FormulaC3H5N3O2S2
Molecular Weight179.23 g/mol
Exact Mass178.98
IUPAC Name3-methyl-N-sulfanylperoxy-1,2,4-thiadiazol-5-amine
SMILESCc1nsc(NOOS)n1
InChIInChI=1S/C3H5N3O2S2/c1-2-4-3(10-6-2)5-7-8-9/h9H,1H3,(H,4,5,6)
InChIKeyYUIMWZDHPLWNLL-UHFFFAOYSA-N
XLogP0.97
TPSA56.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.23
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-sulfanylperoxy-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-methyl-N-sulfanylperoxy-1,2,4-thiadiazol-5-amine (CID 23545116) is 3-methyl-N-sulfanylperoxy-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-methyl-N-sulfanylperoxy-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-methyl-N-sulfanylperoxy-1,2,4-thiadiazol-5-amine is Cc1nsc(NOOS)n1.
What is the InChIKey of 3-methyl-N-sulfanylperoxy-1,2,4-thiadiazol-5-amine?
The InChIKey is YUIMWZDHPLWNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5N3O2S2/c1-2-4-3(10-6-2)5-7-8-9/h9H,1H3,(H,4,5,6).
What are the key properties of 3-methyl-N-sulfanylperoxy-1,2,4-thiadiazol-5-amine?
3-methyl-N-sulfanylperoxy-1,2,4-thiadiazol-5-amine has a molecular weight of 179.23 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-sulfanylperoxy-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 23545116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).