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

C13H17N3OS — CID 784950

IUPAC5-[(4-tert-butylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
SMILESCC(C)(C)c1ccc(OCc2nnc(N)s2)cc1
InChIInChI=1S/C13H17N3OS/c1-13(2,3)9-4-6-10(7-5-9)17-8-11-15-16-12(14)18-11/h4-7H,8H2,1-3H3,(H2,14,16)
InChIKeyDDOHHKIXCSPREX-UHFFFAOYSA-N
MW263.37 g/mol
LogP3.00
Rot. Bonds3

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

5-[(4-tert-butylphenoxy)methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 784950) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 5-[(4-tert-butylphenoxy)methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(4-tert-butylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
PubChem CID784950
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name5-[(4-tert-butylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
SMILESCC(C)(C)c1ccc(OCc2nnc(N)s2)cc1
InChIInChI=1S/C13H17N3OS/c1-13(2,3)9-4-6-10(7-5-9)17-8-11-15-16-12(14)18-11/h4-7H,8H2,1-3H3,(H2,14,16)
InChIKeyDDOHHKIXCSPREX-UHFFFAOYSA-N
XLogP3.00
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butylphenoxy)methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(4-tert-butylphenoxy)methyl]-1,3,4-thiadiazol-2-amine (CID 784950) is 5-[(4-tert-butylphenoxy)methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(4-tert-butylphenoxy)methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(4-tert-butylphenoxy)methyl]-1,3,4-thiadiazol-2-amine is CC(C)(C)c1ccc(OCc2nnc(N)s2)cc1.
What is the InChIKey of 5-[(4-tert-butylphenoxy)methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is DDOHHKIXCSPREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-13(2,3)9-4-6-10(7-5-9)17-8-11-15-16-12(14)18-11/h4-7H,8H2,1-3H3,(H2,14,16).
What are the key properties of 5-[(4-tert-butylphenoxy)methyl]-1,3,4-thiadiazol-2-amine?
5-[(4-tert-butylphenoxy)methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 263.37 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-tert-butylphenoxy)methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 784950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).