5-[(2,3,6-trimethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine

C12H15N3OS — CID 7139266

IUPAC5-[(2,3,6-trimethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(C)c(OCc2nnc(N)s2)c1C
InChIInChI=1S/C12H15N3OS/c1-7-4-5-8(2)11(9(7)3)16-6-10-14-15-12(13)17-10/h4-5H,6H2,1-3H3,(H2,13,15)
InChIKeyAGGZKUYTIQZYBX-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.62
Rot. Bonds3

About 5-[(2,3,6-trimethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine

5-[(2,3,6-trimethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 7139266) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 5-[(2,3,6-trimethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(2,3,6-trimethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
PubChem CID7139266
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name5-[(2,3,6-trimethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(C)c(OCc2nnc(N)s2)c1C
InChIInChI=1S/C12H15N3OS/c1-7-4-5-8(2)11(9(7)3)16-6-10-14-15-12(13)17-10/h4-5H,6H2,1-3H3,(H2,13,15)
InChIKeyAGGZKUYTIQZYBX-UHFFFAOYSA-N
XLogP2.62
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[(2,3,6-trimethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine 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 5-[(2,3,6-trimethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(2,3,6-trimethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine (CID 7139266) is 5-[(2,3,6-trimethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(2,3,6-trimethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(2,3,6-trimethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine is Cc1ccc(C)c(OCc2nnc(N)s2)c1C.
What is the InChIKey of 5-[(2,3,6-trimethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is AGGZKUYTIQZYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-7-4-5-8(2)11(9(7)3)16-6-10-14-15-12(13)17-10/h4-5H,6H2,1-3H3,(H2,13,15).
What are the key properties of 5-[(2,3,6-trimethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine?
5-[(2,3,6-trimethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 249.34 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3,6-trimethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 7139266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).