2-[5-(4-ethoxy-2,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine

C14H19N3OS — CID 82360147

IUPAC2-[5-(4-ethoxy-2,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine
SMILESCCOc1cc(C)c(-c2nnc(CCN)s2)cc1C
InChIInChI=1S/C14H19N3OS/c1-4-18-12-8-9(2)11(7-10(12)3)14-17-16-13(19-14)5-6-15/h7-8H,4-6,15H2,1-3H3
InChIKeySWKKVFZDEMWRCA-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.72
Rot. Bonds5

About 2-[5-(4-ethoxy-2,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine

2-[5-(4-ethoxy-2,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine (PubChem CID 82360147) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 2-[5-(4-ethoxy-2,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine.

Molecular Properties

Compound Name2-[5-(4-ethoxy-2,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine
PubChem CID82360147
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name2-[5-(4-ethoxy-2,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine
SMILESCCOc1cc(C)c(-c2nnc(CCN)s2)cc1C
InChIInChI=1S/C14H19N3OS/c1-4-18-12-8-9(2)11(7-10(12)3)14-17-16-13(19-14)5-6-15/h7-8H,4-6,15H2,1-3H3
InChIKeySWKKVFZDEMWRCA-UHFFFAOYSA-N
XLogP2.72
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-ethoxy-2,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine?
The IUPAC name of 2-[5-(4-ethoxy-2,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine (CID 82360147) is 2-[5-(4-ethoxy-2,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine.
What is the SMILES notation for 2-[5-(4-ethoxy-2,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine?
The canonical SMILES for 2-[5-(4-ethoxy-2,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine is CCOc1cc(C)c(-c2nnc(CCN)s2)cc1C.
What is the InChIKey of 2-[5-(4-ethoxy-2,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine?
The InChIKey is SWKKVFZDEMWRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-4-18-12-8-9(2)11(7-10(12)3)14-17-16-13(19-14)5-6-15/h7-8H,4-6,15H2,1-3H3.
What are the key properties of 2-[5-(4-ethoxy-2,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine?
2-[5-(4-ethoxy-2,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine has a molecular weight of 277.39 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-ethoxy-2,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine is sourced from PubChem (CID 82360147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).