5-[(4-tert-butyl-2-methylphenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine

C15H21N3OS — CID 80607865

IUPAC5-[(4-tert-butyl-2-methylphenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine
SMILESCNc1nnc(COc2ccc(C(C)(C)C)cc2C)s1
InChIInChI=1S/C15H21N3OS/c1-10-8-11(15(2,3)4)6-7-12(10)19-9-13-17-18-14(16-5)20-13/h6-8H,9H2,1-5H3,(H,16,18)
InChIKeyDIZHKBZOVMGBSD-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.76
Rot. Bonds4

About 5-[(4-tert-butyl-2-methylphenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine

5-[(4-tert-butyl-2-methylphenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine (PubChem CID 80607865) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is 5-[(4-tert-butyl-2-methylphenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(4-tert-butyl-2-methylphenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine
PubChem CID80607865
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name5-[(4-tert-butyl-2-methylphenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine
SMILESCNc1nnc(COc2ccc(C(C)(C)C)cc2C)s1
InChIInChI=1S/C15H21N3OS/c1-10-8-11(15(2,3)4)6-7-12(10)19-9-13-17-18-14(16-5)20-13/h6-8H,9H2,1-5H3,(H,16,18)
InChIKeyDIZHKBZOVMGBSD-UHFFFAOYSA-N
XLogP3.76
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-tert-butyl-2-methylphenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 80601503
[5-[(4-chloro-2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine
CID 80614010
2-[(4-tert-butyl-2-methylphenoxy)methyl]-N-methylpyridin-4-amine
CID 79244187
5-[(2,4-ditert-butylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
CID 7139278
N-methyl-5-[(3-methyl-4-propan-2-ylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
CID 80607941
5-[(4-bromo-2-nitrophenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 80614242
[5-[(2-tert-butyl-4-methoxyphenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine
CID 80601996
5-[(2-chloro-4-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine
CID 80614131
5-[(4-chloro-3-fluorophenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 82716920
1-[5-[(4-chloro-2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea
CID 1420043
[3-methyl-4-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]methoxy]phenyl]-phenylmethanone
CID 10982591
5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine
CID 80610433

Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butyl-2-methylphenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(4-tert-butyl-2-methylphenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine (CID 80607865) is 5-[(4-tert-butyl-2-methylphenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(4-tert-butyl-2-methylphenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(4-tert-butyl-2-methylphenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine is CNc1nnc(COc2ccc(C(C)(C)C)cc2C)s1.
What is the InChIKey of 5-[(4-tert-butyl-2-methylphenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine?
The InChIKey is DIZHKBZOVMGBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-10-8-11(15(2,3)4)6-7-12(10)19-9-13-17-18-14(16-5)20-13/h6-8H,9H2,1-5H3,(H,16,18).
What are the key properties of 5-[(4-tert-butyl-2-methylphenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine?
5-[(4-tert-butyl-2-methylphenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine has a molecular weight of 291.42 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-tert-butyl-2-methylphenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 80607865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).