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

C12H15N3OS — CID 654989

IUPAC5-[2-(2,3-dimethylphenoxy)ethyl]-1,3,4-thiadiazol-2-amine
SMILESCc1cccc(OCCc2nnc(N)s2)c1C
InChIInChI=1S/C12H15N3OS/c1-8-4-3-5-10(9(8)2)16-7-6-11-14-15-12(13)17-11/h3-5H,6-7H2,1-2H3,(H2,13,15)
InChIKeyIWMMMLSLFRKQMB-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.36
Rot. Bonds4

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

5-[2-(2,3-dimethylphenoxy)ethyl]-1,3,4-thiadiazol-2-amine (PubChem CID 654989) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 5-[2-(2,3-dimethylphenoxy)ethyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[2-(2,3-dimethylphenoxy)ethyl]-1,3,4-thiadiazol-2-amine
PubChem CID654989
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name5-[2-(2,3-dimethylphenoxy)ethyl]-1,3,4-thiadiazol-2-amine
SMILESCc1cccc(OCCc2nnc(N)s2)c1C
InChIInChI=1S/C12H15N3OS/c1-8-4-3-5-10(9(8)2)16-7-6-11-14-15-12(13)17-11/h3-5H,6-7H2,1-2H3,(H2,13,15)
InChIKeyIWMMMLSLFRKQMB-UHFFFAOYSA-N
XLogP2.36
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-Methoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 800231
5-[2-(3,4-Dimethoxyphenyl)ethyl]-1,3,4-thiadiazol-2-amine
CID 6486677
5-[(3,4-Dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
CID 685559
5-(2-Methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 748318
5-[(2,3-Dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
CID 685560
5-[(2,5-Dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
CID 685779
5-[(3-Methylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
CID 803234
5-((3,5-Dimethylphenoxy)methyl)-1,3,4-thiadiazol-2-amine
CID 685558
5-[(4-Methylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
CID 747905
5-(3-Butoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 659709
5-(3-Propoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 659918
5-[(2-Ethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
CID 936578

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,3-dimethylphenoxy)ethyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[2-(2,3-dimethylphenoxy)ethyl]-1,3,4-thiadiazol-2-amine (CID 654989) is 5-[2-(2,3-dimethylphenoxy)ethyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[2-(2,3-dimethylphenoxy)ethyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[2-(2,3-dimethylphenoxy)ethyl]-1,3,4-thiadiazol-2-amine is Cc1cccc(OCCc2nnc(N)s2)c1C.
What is the InChIKey of 5-[2-(2,3-dimethylphenoxy)ethyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is IWMMMLSLFRKQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-8-4-3-5-10(9(8)2)16-7-6-11-14-15-12(13)17-11/h3-5H,6-7H2,1-2H3,(H2,13,15).
What are the key properties of 5-[2-(2,3-dimethylphenoxy)ethyl]-1,3,4-thiadiazol-2-amine?
5-[2-(2,3-dimethylphenoxy)ethyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 249.34 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,3-dimethylphenoxy)ethyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 654989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).