3-methyl-N-[3-(oxan-4-yloxy)propyl]-1,2,4-thiadiazol-5-amine

C11H19N3O2S — CID 136528519

IUPAC3-methyl-N-[3-(oxan-4-yloxy)propyl]-1,2,4-thiadiazol-5-amine
SMILESCc1nsc(NCCCOC2CCOCC2)n1
InChIInChI=1S/C11H19N3O2S/c1-9-13-11(17-14-9)12-5-2-6-16-10-3-7-15-8-4-10/h10H,2-8H2,1H3,(H,12,13,14)
InChIKeyNPKQDDYYDKZDEW-UHFFFAOYSA-N
MW257.36 g/mol
LogP1.84
Rot. Bonds6

About 3-methyl-N-[3-(oxan-4-yloxy)propyl]-1,2,4-thiadiazol-5-amine

3-methyl-N-[3-(oxan-4-yloxy)propyl]-1,2,4-thiadiazol-5-amine (PubChem CID 136528519) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is 3-methyl-N-[3-(oxan-4-yloxy)propyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-methyl-N-[3-(oxan-4-yloxy)propyl]-1,2,4-thiadiazol-5-amine
PubChem CID136528519
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Name3-methyl-N-[3-(oxan-4-yloxy)propyl]-1,2,4-thiadiazol-5-amine
SMILESCc1nsc(NCCCOC2CCOCC2)n1
InChIInChI=1S/C11H19N3O2S/c1-9-13-11(17-14-9)12-5-2-6-16-10-3-7-15-8-4-10/h10H,2-8H2,1H3,(H,12,13,14)
InChIKeyNPKQDDYYDKZDEW-UHFFFAOYSA-N
XLogP1.84
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-(oxan-4-yloxy)propyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-methyl-N-[3-(oxan-4-yloxy)propyl]-1,2,4-thiadiazol-5-amine (CID 136528519) is 3-methyl-N-[3-(oxan-4-yloxy)propyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-methyl-N-[3-(oxan-4-yloxy)propyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-methyl-N-[3-(oxan-4-yloxy)propyl]-1,2,4-thiadiazol-5-amine is Cc1nsc(NCCCOC2CCOCC2)n1.
What is the InChIKey of 3-methyl-N-[3-(oxan-4-yloxy)propyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is NPKQDDYYDKZDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-9-13-11(17-14-9)12-5-2-6-16-10-3-7-15-8-4-10/h10H,2-8H2,1H3,(H,12,13,14).
What are the key properties of 3-methyl-N-[3-(oxan-4-yloxy)propyl]-1,2,4-thiadiazol-5-amine?
3-methyl-N-[3-(oxan-4-yloxy)propyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 257.36 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-(oxan-4-yloxy)propyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 136528519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).