1-(2,4-dimethylphenyl)-N-(thiadiazol-4-ylmethyl)ethanamine

C13H17N3S — CID 54863567

IUPAC1-(2,4-dimethylphenyl)-N-(thiadiazol-4-ylmethyl)ethanamine
SMILESCc1ccc(C(C)NCc2csnn2)c(C)c1
InChIInChI=1S/C13H17N3S/c1-9-4-5-13(10(2)6-9)11(3)14-7-12-8-17-16-15-12/h4-6,8,11,14H,7H2,1-3H3
InChIKeyGROQPXYEPQPXEY-UHFFFAOYSA-N
MW247.37 g/mol
LogP3.01
Rot. Bonds4

About 1-(2,4-dimethylphenyl)-N-(thiadiazol-4-ylmethyl)ethanamine

1-(2,4-dimethylphenyl)-N-(thiadiazol-4-ylmethyl)ethanamine (PubChem CID 54863567) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-N-(thiadiazol-4-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-N-(thiadiazol-4-ylmethyl)ethanamine
PubChem CID54863567
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name1-(2,4-dimethylphenyl)-N-(thiadiazol-4-ylmethyl)ethanamine
SMILESCc1ccc(C(C)NCc2csnn2)c(C)c1
InChIInChI=1S/C13H17N3S/c1-9-4-5-13(10(2)6-9)11(3)14-7-12-8-17-16-15-12/h4-6,8,11,14H,7H2,1-3H3
InChIKeyGROQPXYEPQPXEY-UHFFFAOYSA-N
XLogP3.01
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethyl-N-(thiadiazol-4-ylmethyl)-2-(3,4,5-trifluorophenyl)pyrrolidin-3-amine
CID 86787817
2-(4-fluorophenyl)-N-(thiadiazol-4-ylmethyl)ethanamine
CID 43663827
N-(thiadiazol-4-ylmethyl)-1-[3-(trifluoromethyl)phenyl]methanamine
CID 43663850
2-(2-fluorophenyl)-N-(thiadiazol-4-ylmethyl)ethanamine
CID 43663876
[(4-Fluorophenyl)methyl][(1,2,3-thiadiazol-4-yl)methyl]amine
CID 43663916
[(2-Fluorophenyl)methyl][(1,2,3-thiadiazol-4-yl)methyl]amine
CID 43663921
1-(4-fluorophenyl)-N-(thiadiazol-4-ylmethyl)ethanamine
CID 43663961
1-(3-fluorophenyl)-N-(thiadiazol-4-ylmethyl)ethanamine
CID 43664052
[(3-Fluorophenyl)methyl][(1,2,3-thiadiazol-4-yl)methyl]amine
CID 43664101
2-(3-fluorophenyl)-N-(thiadiazol-4-ylmethyl)ethanamine
CID 43664156
1-(2,5-difluorophenyl)-N-(thiadiazol-4-ylmethyl)ethanamine
CID 43674257
1-(2,4-difluorophenyl)-N-(thiadiazol-4-ylmethyl)ethanamine
CID 43680864

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-N-(thiadiazol-4-ylmethyl)ethanamine?
The IUPAC name of 1-(2,4-dimethylphenyl)-N-(thiadiazol-4-ylmethyl)ethanamine (CID 54863567) is 1-(2,4-dimethylphenyl)-N-(thiadiazol-4-ylmethyl)ethanamine.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-N-(thiadiazol-4-ylmethyl)ethanamine?
The canonical SMILES for 1-(2,4-dimethylphenyl)-N-(thiadiazol-4-ylmethyl)ethanamine is Cc1ccc(C(C)NCc2csnn2)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-N-(thiadiazol-4-ylmethyl)ethanamine?
The InChIKey is GROQPXYEPQPXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-9-4-5-13(10(2)6-9)11(3)14-7-12-8-17-16-15-12/h4-6,8,11,14H,7H2,1-3H3.
What are the key properties of 1-(2,4-dimethylphenyl)-N-(thiadiazol-4-ylmethyl)ethanamine?
1-(2,4-dimethylphenyl)-N-(thiadiazol-4-ylmethyl)ethanamine has a molecular weight of 247.37 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-N-(thiadiazol-4-ylmethyl)ethanamine is sourced from PubChem (CID 54863567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).