S-(5-methyl-1,2,4-thiadiazol-3-yl) azetidine-1-carbothioate

C7H9N3OS2 — CID 59269175

IUPACS-(5-methyl-1,2,4-thiadiazol-3-yl) azetidine-1-carbothioate
SMILESCc1nc(SC(=O)N2CCC2)ns1
InChIInChI=1S/C7H9N3OS2/c1-5-8-6(9-13-5)12-7(11)10-3-2-4-10/h2-4H2,1H3
InChIKeyXGTGKODDDFNBQA-UHFFFAOYSA-N
MW215.30 g/mol
LogP1.76
Rot. Bonds1

About S-(5-methyl-1,2,4-thiadiazol-3-yl) azetidine-1-carbothioate

S-(5-methyl-1,2,4-thiadiazol-3-yl) azetidine-1-carbothioate (PubChem CID 59269175) has the molecular formula C7H9N3OS2 and a molecular weight of 215.30 g/mol. Its IUPAC name is S-(5-methyl-1,2,4-thiadiazol-3-yl) azetidine-1-carbothioate.

Molecular Properties

Compound NameS-(5-methyl-1,2,4-thiadiazol-3-yl) azetidine-1-carbothioate
PubChem CID59269175
Molecular FormulaC7H9N3OS2
Molecular Weight215.30 g/mol
Exact Mass215.02
IUPAC NameS-(5-methyl-1,2,4-thiadiazol-3-yl) azetidine-1-carbothioate
SMILESCc1nc(SC(=O)N2CCC2)ns1
InChIInChI=1S/C7H9N3OS2/c1-5-8-6(9-13-5)12-7(11)10-3-2-4-10/h2-4H2,1H3
InChIKeyXGTGKODDDFNBQA-UHFFFAOYSA-N
XLogP1.76
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(5-methyl-1,2,4-thiadiazol-3-yl) azetidine-1-carbothioate?
The IUPAC name of S-(5-methyl-1,2,4-thiadiazol-3-yl) azetidine-1-carbothioate (CID 59269175) is S-(5-methyl-1,2,4-thiadiazol-3-yl) azetidine-1-carbothioate.
What is the SMILES notation for S-(5-methyl-1,2,4-thiadiazol-3-yl) azetidine-1-carbothioate?
The canonical SMILES for S-(5-methyl-1,2,4-thiadiazol-3-yl) azetidine-1-carbothioate is Cc1nc(SC(=O)N2CCC2)ns1.
What is the InChIKey of S-(5-methyl-1,2,4-thiadiazol-3-yl) azetidine-1-carbothioate?
The InChIKey is XGTGKODDDFNBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3OS2/c1-5-8-6(9-13-5)12-7(11)10-3-2-4-10/h2-4H2,1H3.
What are the key properties of S-(5-methyl-1,2,4-thiadiazol-3-yl) azetidine-1-carbothioate?
S-(5-methyl-1,2,4-thiadiazol-3-yl) azetidine-1-carbothioate has a molecular weight of 215.30 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(5-methyl-1,2,4-thiadiazol-3-yl) azetidine-1-carbothioate is sourced from PubChem (CID 59269175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).