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

C7H9N3OS2 — CID 59269096

IUPACS-(5-methyl-1,2,4-thiadiazol-3-yl) 2-methylaziridine-1-carbothioate
SMILESCc1nc(SC(=O)N2CC2C)ns1
InChIInChI=1S/C7H9N3OS2/c1-4-3-10(4)7(11)12-6-8-5(2)13-9-6/h4H,3H2,1-2H3
InChIKeyTTXZUQYMQNODCT-UHFFFAOYSA-N
MW215.30 g/mol
LogP1.76
Rot. Bonds1

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

S-(5-methyl-1,2,4-thiadiazol-3-yl) 2-methylaziridine-1-carbothioate (PubChem CID 59269096) 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) 2-methylaziridine-1-carbothioate.

Molecular Properties

Compound NameS-(5-methyl-1,2,4-thiadiazol-3-yl) 2-methylaziridine-1-carbothioate
PubChem CID59269096
Molecular FormulaC7H9N3OS2
Molecular Weight215.30 g/mol
Exact Mass215.02
IUPAC NameS-(5-methyl-1,2,4-thiadiazol-3-yl) 2-methylaziridine-1-carbothioate
SMILESCc1nc(SC(=O)N2CC2C)ns1
InChIInChI=1S/C7H9N3OS2/c1-4-3-10(4)7(11)12-6-8-5(2)13-9-6/h4H,3H2,1-2H3
InChIKeyTTXZUQYMQNODCT-UHFFFAOYSA-N
XLogP1.76
TPSA45.86 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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze S-(5-methyl-1,2,4-thiadiazol-3-yl) 2-methylaziridine-1-carbothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-(5-methyl-1,2,4-thiadiazol-3-yl) 2-methylaziridine-1-carbothioate?
The IUPAC name of S-(5-methyl-1,2,4-thiadiazol-3-yl) 2-methylaziridine-1-carbothioate (CID 59269096) is S-(5-methyl-1,2,4-thiadiazol-3-yl) 2-methylaziridine-1-carbothioate.
What is the SMILES notation for S-(5-methyl-1,2,4-thiadiazol-3-yl) 2-methylaziridine-1-carbothioate?
The canonical SMILES for S-(5-methyl-1,2,4-thiadiazol-3-yl) 2-methylaziridine-1-carbothioate is Cc1nc(SC(=O)N2CC2C)ns1.
What is the InChIKey of S-(5-methyl-1,2,4-thiadiazol-3-yl) 2-methylaziridine-1-carbothioate?
The InChIKey is TTXZUQYMQNODCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3OS2/c1-4-3-10(4)7(11)12-6-8-5(2)13-9-6/h4H,3H2,1-2H3.
What are the key properties of S-(5-methyl-1,2,4-thiadiazol-3-yl) 2-methylaziridine-1-carbothioate?
S-(5-methyl-1,2,4-thiadiazol-3-yl) 2-methylaziridine-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) 2-methylaziridine-1-carbothioate is sourced from PubChem (CID 59269096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).