5-[(2,4-ditert-butylphenoxy)methyl]-1,3,4-thiadiazol-2-amine

C17H25N3OS — CID 7139278

IUPAC5-[(2,4-ditert-butylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
SMILESCC(C)(C)c1ccc(OCc2nnc(N)s2)c(C(C)(C)C)c1
InChIInChI=1S/C17H25N3OS/c1-16(2,3)11-7-8-13(12(9-11)17(4,5)6)21-10-14-19-20-15(18)22-14/h7-9H,10H2,1-6H3,(H2,18,20)
InChIKeyHXYULYLRFODXMS-UHFFFAOYSA-N
MW319.47 g/mol
LogP4.29
Rot. Bonds3

About 5-[(2,4-ditert-butylphenoxy)methyl]-1,3,4-thiadiazol-2-amine

5-[(2,4-ditert-butylphenoxy)methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 7139278) has the molecular formula C17H25N3OS and a molecular weight of 319.47 g/mol. Its IUPAC name is 5-[(2,4-ditert-butylphenoxy)methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(2,4-ditert-butylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
PubChem CID7139278
Molecular FormulaC17H25N3OS
Molecular Weight319.47 g/mol
Exact Mass319.17
IUPAC Name5-[(2,4-ditert-butylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
SMILESCC(C)(C)c1ccc(OCc2nnc(N)s2)c(C(C)(C)C)c1
InChIInChI=1S/C17H25N3OS/c1-16(2,3)11-7-8-13(12(9-11)17(4,5)6)21-10-14-19-20-15(18)22-14/h7-9H,10H2,1-6H3,(H2,18,20)
InChIKeyHXYULYLRFODXMS-UHFFFAOYSA-N
XLogP4.29
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
CID 685779
[5-[(2-tert-butyl-4-methoxyphenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine
CID 80601996
5-[(4-tert-butyl-2-methylphenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 80607865
5-[(5-bromo-2-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-amine
CID 114676642
[4-[(5-amino-1,3,4-thiadiazol-2-yl)methoxy]-3-methoxyphenyl]methanol
CID 107744788
5-[(4-tert-butyl-2-methylphenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 80601503
5-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-amine
CID 102747332
5-[(2-methylpropan-2-yl)oxymethyl]-1,3,4-thiadiazol-2-amine
CID 80608941
3-[5-[(2,4-ditert-butylphenoxy)methyl]-1H-pyrazol-3-yl]aniline
CID 54853065
3-[(2,4-ditert-butylphenoxy)methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 170565333
2,4-ditert-butyl-1-prop-2-ynoxybenzene
CID 50886344
5-[(2,3,6-trimethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
CID 7139266

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-ditert-butylphenoxy)methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(2,4-ditert-butylphenoxy)methyl]-1,3,4-thiadiazol-2-amine (CID 7139278) is 5-[(2,4-ditert-butylphenoxy)methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(2,4-ditert-butylphenoxy)methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(2,4-ditert-butylphenoxy)methyl]-1,3,4-thiadiazol-2-amine is CC(C)(C)c1ccc(OCc2nnc(N)s2)c(C(C)(C)C)c1.
What is the InChIKey of 5-[(2,4-ditert-butylphenoxy)methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is HXYULYLRFODXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3OS/c1-16(2,3)11-7-8-13(12(9-11)17(4,5)6)21-10-14-19-20-15(18)22-14/h7-9H,10H2,1-6H3,(H2,18,20).
What are the key properties of 5-[(2,4-ditert-butylphenoxy)methyl]-1,3,4-thiadiazol-2-amine?
5-[(2,4-ditert-butylphenoxy)methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 319.47 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-ditert-butylphenoxy)methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 7139278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).