2-[2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)ethoxy]aniline

C13H17N3OS — CID 96666515

IUPAC2-[2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)ethoxy]aniline
SMILESCC(C)c1nnc(CCOc2ccccc2N)s1
InChIInChI=1S/C13H17N3OS/c1-9(2)13-16-15-12(18-13)7-8-17-11-6-4-3-5-10(11)14/h3-6,9H,7-8,14H2,1-2H3
InChIKeyLENKXLJQUPYWFR-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.87
Rot. Bonds5

About 2-[2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)ethoxy]aniline

2-[2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)ethoxy]aniline (PubChem CID 96666515) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 2-[2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)ethoxy]aniline.

Molecular Properties

Compound Name2-[2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)ethoxy]aniline
PubChem CID96666515
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name2-[2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)ethoxy]aniline
SMILESCC(C)c1nnc(CCOc2ccccc2N)s1
InChIInChI=1S/C13H17N3OS/c1-9(2)13-16-15-12(18-13)7-8-17-11-6-4-3-5-10(11)14/h3-6,9H,7-8,14H2,1-2H3
InChIKeyLENKXLJQUPYWFR-UHFFFAOYSA-N
XLogP2.87
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-[2-(2-aminophenoxy)ethyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 96666803
2-[2-(2-propan-2-ylphenoxy)ethyl]-1,3-thiazole-5-carbothioamide
CID 82423853
2-[2-(4,6-dimethyl-1,3,5-triazin-2-yl)ethoxy]aniline
CID 82478565
2-[2-(2-methylpyrazol-3-yl)ethoxy]aniline
CID 102999319
2-[(2-bromophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole
CID 82490108
2-[2-(4-propan-2-ylphenyl)sulfanylethoxy]aniline
CID 43174497
2-[2-[2-[2-(2-aminophenoxy)ethoxy]ethoxy]ethoxy]aniline
CID 666143
1-[4-ethyl-2-[2-(2-methylphenoxy)ethyl]-1,3-thiazol-5-yl]ethanamine
CID 82429728
N-[2-(2-aminophenoxy)ethyl]-5-methyl-1,3,4-thiadiazol-2-amine
CID 65208328
5-[2-(2-methoxyphenoxy)ethyl]-1,3-thiazol-2-amine
CID 113370258
2-[2-(4-methylpyrimidin-2-yl)ethoxy]aniline
CID 82474120
2-[3-[3-(2-aminophenoxy)propoxy]propoxy]aniline
CID 102305462

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)ethoxy]aniline?
The IUPAC name of 2-[2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)ethoxy]aniline (CID 96666515) is 2-[2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)ethoxy]aniline.
What is the SMILES notation for 2-[2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)ethoxy]aniline?
The canonical SMILES for 2-[2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)ethoxy]aniline is CC(C)c1nnc(CCOc2ccccc2N)s1.
What is the InChIKey of 2-[2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)ethoxy]aniline?
The InChIKey is LENKXLJQUPYWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-9(2)13-16-15-12(18-13)7-8-17-11-6-4-3-5-10(11)14/h3-6,9H,7-8,14H2,1-2H3.
What are the key properties of 2-[2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)ethoxy]aniline?
2-[2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)ethoxy]aniline has a molecular weight of 263.37 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)ethoxy]aniline is sourced from PubChem (CID 96666515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).