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

C11H13N3OS — CID 685559

IUPAC5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(OCc2nnc(N)s2)cc1C
InChIInChI=1S/C11H13N3OS/c1-7-3-4-9(5-8(7)2)15-6-10-13-14-11(12)16-10/h3-5H,6H2,1-2H3,(H2,12,14)
InChIKeyFUGZFUYAEFQGEK-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.32
Rot. Bonds3

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

5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 685559) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
PubChem CID685559
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(OCc2nnc(N)s2)cc1C
InChIInChI=1S/C11H13N3OS/c1-7-3-4-9(5-8(7)2)15-6-10-13-14-11(12)16-10/h3-5H,6H2,1-2H3,(H2,12,14)
InChIKeyFUGZFUYAEFQGEK-UHFFFAOYSA-N
XLogP2.32
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine (CID 685559) is 5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine is Cc1ccc(OCc2nnc(N)s2)cc1C.
What is the InChIKey of 5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is FUGZFUYAEFQGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c1-7-3-4-9(5-8(7)2)15-6-10-13-14-11(12)16-10/h3-5H,6H2,1-2H3,(H2,12,14).
What are the key properties of 5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine?
5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 235.31 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 685559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).