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2-Amino-5-(4-tert-butylphenyl)-1,3,4-thiadiazole

2-Amino-5-(4-tert-butylphenyl)-1,3,4-thiadiazole - CAS 100987-04-0

Catalog:	BB000411
Product Name:	2-Amino-5-(4-tert-butylphenyl)-1,3,4-thiadiazole
CAS:	100987-04-0
Synonyms:	5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-amine; 5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-amine

Technical Data

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Computed Properties

IUPAC Name:	5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-amine
Description:	2-Amino-5-(4-tert-butylphenyl)-1,3,4-thiadiazole (CAS# 100987-04-0) is a useful research chemical.
Molecular Weight:	233.33
Molecular Formula:	C12H15N3S
Canonical SMILES:	CC(C)(C)C1=CC=C(C=C1)C2=NN=C(S2)N
InChI:	InChI=1S/C12H15N3S/c1-12(2,3)9-6-4-8(5-7-9)10-14-15-11(13)16-10/h4-7H,1-3H3,(H2,13,15)
InChI Key:	WEVOCASZWAUYHD-UHFFFAOYSA-N
Solubility:	3.6 [ug/mL] (The mean of the results at pH 7.4)
MDL:	MFCD00980739
LogP:	3.66600

Publication Number	Title	Priority Date
US-2010048573-A1	Methods of Inhibiting Bacterial Virulence and Compounds Relating Thereto	20071019
US-8252841-B2	Methods of inhibiting bacterial virulence and compounds relating thereto	20071019
EP-0159707-A2	Triazolopyrimidine derivatives	19840425
EP-0159707-B1	Triazolopyrimidine derivatives	19840425
FI-81585-B	FREQUENCY REQUIREMENT FOR THERAPEUTIC ACTIVATION OF ACTIVE THIAZOLO-OCH / 1,3,4 / THIADIAZOLO / 3,2-A // 1,2,3 / TRIAZOLO / 4,5-D / PYRIMIDIN-9 (1H) -ONDERIVAT.	19840425

PMID	Publication Date	Title	Journal
17486044	20070601	Small molecules enhance autophagy and reduce toxicity in Huntington's disease models	Nature chemical biology

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Complexity:	231
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	233.09866866
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	233.09866866
Rotatable Bond Count:	2
Topological Polar Surface Area:	80
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.4