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

C8H11N3OS2 — CID 59269188

IUPACS-(5-methyl-1,2,4-thiadiazol-3-yl) 2-methylazetidine-1-carbothioate
SMILESCc1nc(SC(=O)N2CCC2C)ns1
InChIInChI=1S/C8H11N3OS2/c1-5-3-4-11(5)8(12)13-7-9-6(2)14-10-7/h5H,3-4H2,1-2H3
InChIKeyBJQXNTGYZNQBFT-UHFFFAOYSA-N
MW229.33 g/mol
LogP2.15
Rot. Bonds1

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

S-(5-methyl-1,2,4-thiadiazol-3-yl) 2-methylazetidine-1-carbothioate (PubChem CID 59269188) has the molecular formula C8H11N3OS2 and a molecular weight of 229.33 g/mol. Its IUPAC name is S-(5-methyl-1,2,4-thiadiazol-3-yl) 2-methylazetidine-1-carbothioate.

Molecular Properties

Compound NameS-(5-methyl-1,2,4-thiadiazol-3-yl) 2-methylazetidine-1-carbothioate
PubChem CID59269188
Molecular FormulaC8H11N3OS2
Molecular Weight229.33 g/mol
Exact Mass229.03
IUPAC NameS-(5-methyl-1,2,4-thiadiazol-3-yl) 2-methylazetidine-1-carbothioate
SMILESCc1nc(SC(=O)N2CCC2C)ns1
InChIInChI=1S/C8H11N3OS2/c1-5-3-4-11(5)8(12)13-7-9-6(2)14-10-7/h5H,3-4H2,1-2H3
InChIKeyBJQXNTGYZNQBFT-UHFFFAOYSA-N
XLogP2.15
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 52.15
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) 2-methylazetidine-1-carbothioate?
The IUPAC name of S-(5-methyl-1,2,4-thiadiazol-3-yl) 2-methylazetidine-1-carbothioate (CID 59269188) is S-(5-methyl-1,2,4-thiadiazol-3-yl) 2-methylazetidine-1-carbothioate.
What is the SMILES notation for S-(5-methyl-1,2,4-thiadiazol-3-yl) 2-methylazetidine-1-carbothioate?
The canonical SMILES for S-(5-methyl-1,2,4-thiadiazol-3-yl) 2-methylazetidine-1-carbothioate is Cc1nc(SC(=O)N2CCC2C)ns1.
What is the InChIKey of S-(5-methyl-1,2,4-thiadiazol-3-yl) 2-methylazetidine-1-carbothioate?
The InChIKey is BJQXNTGYZNQBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3OS2/c1-5-3-4-11(5)8(12)13-7-9-6(2)14-10-7/h5H,3-4H2,1-2H3.
What are the key properties of S-(5-methyl-1,2,4-thiadiazol-3-yl) 2-methylazetidine-1-carbothioate?
S-(5-methyl-1,2,4-thiadiazol-3-yl) 2-methylazetidine-1-carbothioate has a molecular weight of 229.33 g/mol, XLogP of 2.15, 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) 2-methylazetidine-1-carbothioate is sourced from PubChem (CID 59269188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).