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

C11H13N3OS — CID 936578

IUPAC5-[(2-ethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
SMILESCCc1ccccc1OCc1nnc(N)s1
InChIInChI=1S/C11H13N3OS/c1-2-8-5-3-4-6-9(8)15-7-10-13-14-11(12)16-10/h3-6H,2,7H2,1H3,(H2,12,14)
InChIKeyBTJYBYXAGIBUNE-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.26
Rot. Bonds4

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

5-[(2-ethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 936578) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 5-[(2-ethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(2-ethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
PubChem CID936578
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name5-[(2-ethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
SMILESCCc1ccccc1OCc1nnc(N)s1
InChIInChI=1S/C11H13N3OS/c1-2-8-5-3-4-6-9(8)15-7-10-13-14-11(12)16-10/h3-6H,2,7H2,1H3,(H2,12,14)
InChIKeyBTJYBYXAGIBUNE-UHFFFAOYSA-N
XLogP2.26
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-ethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(2-ethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine (CID 936578) is 5-[(2-ethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(2-ethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(2-ethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine is CCc1ccccc1OCc1nnc(N)s1.
What is the InChIKey of 5-[(2-ethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is BTJYBYXAGIBUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c1-2-8-5-3-4-6-9(8)15-7-10-13-14-11(12)16-10/h3-6H,2,7H2,1H3,(H2,12,14).
What are the key properties of 5-[(2-ethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine?
5-[(2-ethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 235.31 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-ethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 936578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).