2-ethyl-6-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline

C13H17N3S — CID 23462331

IUPAC2-ethyl-6-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline
SMILESCCc1cccc(C)c1NCc1nnc(C)s1
InChIInChI=1S/C13H17N3S/c1-4-11-7-5-6-9(2)13(11)14-8-12-16-15-10(3)17-12/h5-7,14H,4,8H2,1-3H3
InChIKeyAJDBOLOHVGZMJL-UHFFFAOYSA-N
MW247.37 g/mol
LogP3.33
Rot. Bonds4

About 2-ethyl-6-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline

2-ethyl-6-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline (PubChem CID 23462331) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 2-ethyl-6-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name2-ethyl-6-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline
PubChem CID23462331
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name2-ethyl-6-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline
SMILESCCc1cccc(C)c1NCc1nnc(C)s1
InChIInChI=1S/C13H17N3S/c1-4-11-7-5-6-9(2)13(11)14-8-12-16-15-10(3)17-12/h5-7,14H,4,8H2,1-3H3
InChIKeyAJDBOLOHVGZMJL-UHFFFAOYSA-N
XLogP3.33
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 ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N-[[5-(2-phenylphenyl)-1,3,4-thiadiazol-2-yl]methyl]aniline
CID 13684167
1-(3,5-dimethylphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]ethanamine
CID 84598494
1-(4-fluoro-3,5-dimethylphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]ethanamine
CID 84598635
4-ethynyl-2,6-difluoro-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline
CID 121556415
2-ethyl-6-methyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline
CID 23462177
2,6-dimethyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline
CID 23462241
2-tert-butyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline
CID 23462247
2,6-diethyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline
CID 23462318
(1R)-1-(4-fluoro-3,5-dimethylphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]ethanamine
CID 97610120
(1S)-1-(4-fluoro-3,5-dimethylphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]ethanamine
CID 97610121
2-(2,6-Dimethylphenylaminomethyl)-5-methyl-1,3,4-thiadiazole
CID 13825493
2,6-diethyl-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]aniline
CID 23462174

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline?
The IUPAC name of 2-ethyl-6-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline (CID 23462331) is 2-ethyl-6-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline.
What is the SMILES notation for 2-ethyl-6-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline?
The canonical SMILES for 2-ethyl-6-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline is CCc1cccc(C)c1NCc1nnc(C)s1.
What is the InChIKey of 2-ethyl-6-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline?
The InChIKey is AJDBOLOHVGZMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-4-11-7-5-6-9(2)13(11)14-8-12-16-15-10(3)17-12/h5-7,14H,4,8H2,1-3H3.
What are the key properties of 2-ethyl-6-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline?
2-ethyl-6-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline has a molecular weight of 247.37 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline is sourced from PubChem (CID 23462331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).