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

C8H11N3O2S2 — CID 59269612

IUPACS-(5-methyl-1,2,4-thiadiazol-3-yl) morpholine-4-carbothioate
SMILESCc1nc(SC(=O)N2CCOCC2)ns1
InChIInChI=1S/C8H11N3O2S2/c1-6-9-7(10-15-6)14-8(12)11-2-4-13-5-3-11/h2-5H2,1H3
InChIKeyAQKKRFUDLAVATJ-UHFFFAOYSA-N
MW245.33 g/mol
LogP1.39
Rot. Bonds1

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

S-(5-methyl-1,2,4-thiadiazol-3-yl) morpholine-4-carbothioate (PubChem CID 59269612) has the molecular formula C8H11N3O2S2 and a molecular weight of 245.33 g/mol. Its IUPAC name is S-(5-methyl-1,2,4-thiadiazol-3-yl) morpholine-4-carbothioate.

Molecular Properties

Compound NameS-(5-methyl-1,2,4-thiadiazol-3-yl) morpholine-4-carbothioate
PubChem CID59269612
Molecular FormulaC8H11N3O2S2
Molecular Weight245.33 g/mol
Exact Mass245.03
IUPAC NameS-(5-methyl-1,2,4-thiadiazol-3-yl) morpholine-4-carbothioate
SMILESCc1nc(SC(=O)N2CCOCC2)ns1
InChIInChI=1S/C8H11N3O2S2/c1-6-9-7(10-15-6)14-8(12)11-2-4-13-5-3-11/h2-5H2,1H3
InChIKeyAQKKRFUDLAVATJ-UHFFFAOYSA-N
XLogP1.39
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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) morpholine-4-carbothioate?
The IUPAC name of S-(5-methyl-1,2,4-thiadiazol-3-yl) morpholine-4-carbothioate (CID 59269612) is S-(5-methyl-1,2,4-thiadiazol-3-yl) morpholine-4-carbothioate.
What is the SMILES notation for S-(5-methyl-1,2,4-thiadiazol-3-yl) morpholine-4-carbothioate?
The canonical SMILES for S-(5-methyl-1,2,4-thiadiazol-3-yl) morpholine-4-carbothioate is Cc1nc(SC(=O)N2CCOCC2)ns1.
What is the InChIKey of S-(5-methyl-1,2,4-thiadiazol-3-yl) morpholine-4-carbothioate?
The InChIKey is AQKKRFUDLAVATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2S2/c1-6-9-7(10-15-6)14-8(12)11-2-4-13-5-3-11/h2-5H2,1H3.
What are the key properties of S-(5-methyl-1,2,4-thiadiazol-3-yl) morpholine-4-carbothioate?
S-(5-methyl-1,2,4-thiadiazol-3-yl) morpholine-4-carbothioate has a molecular weight of 245.33 g/mol, XLogP of 1.39, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-(5-methyl-1,2,4-thiadiazol-3-yl) morpholine-4-carbothioate is sourced from PubChem (CID 59269612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).