2-Amino-5-tert-butyl-1,3,4-thiadiazole - CAS 39222-73-6

Catalog:	BB023892
Product Name:	2-Amino-5-tert-butyl-1,3,4-thiadiazole
CAS:	39222-73-6
Synonyms:	5-tert-butyl-1,3,4-thiadiazol-2-amine

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	5-tert-butyl-1,3,4-thiadiazol-2-amine
Description:	Intermediate in the production on Buthidazole.
Molecular Weight:	157.24
Molecular Formula:	C6H11N3S
Canonical SMILES:	CC(C)(C)C1=NN=C(S1)N
InChI:	InChI=1S/C6H11N3S/c1-6(2,3)4-8-9-5(7)10-4/h1-3H3,(H2,7,9)
InChI Key:	ICXDPEFCLDSXLI-UHFFFAOYSA-N
Boiling Point:	272.3 °C at 760 mmHg
Density:	1.17 g/cm³
Appearance:	Yellow crystalline solid
MDL:	MFCD00040403
LogP:	1.99900

Publication Number	Title	Priority Date
CN-110372634-B	Method for synthesizing 2-methylamino-5-tert-butyl-1, 3, 4-thiadiazole	20190729
WO-2021013712-A1	Polyaromatic urea derivatives and their use in the treatment of muscle diseases	20190719
WO-2020116972-A1	Compounds having pde9a inhibitory activity, and pharmaceutical uses thereof	20181206
KR-20200068996-A	Compound for inhibiting PDE9A and medical uses thereof	20181206
CN-113166159-A	Compound with PDE9A inhibitory activity and pharmaceutical use thereof	20181206

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Related Functional Groups

Oxadiazole/Thiadiazole

[1170802-11-5]
Ethyl 3-((4-chloro-1H-pyrazol-1-yl)methyl)-1,2,4-oxadiazole-5-carboxylate
[956263-70-0]
Ethyl 3-((4-Iodo-1H-Pyrazol-1-Yl)Methyl)-1,2,4-Oxadiazole-5-Carboxylate
[1018125-37-5]
Ethyl 3-(2-fluorophenyl)-1,2,4-oxadiazole-5-carboxylate
[1006326-48-2]
Ethyl 3-(3-ethyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-1-methyl-1H-pyrazole-5-carboxylate
[73185-75-8]
Ethyl 3-(3-nitrophenyl)-1,2,4-oxadiazole-5-carboxylate
[96898-36-1]
Ethyl 3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxylate

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P301+P312, P304+P312, P304+P340, P312, P330, and P501
Signal Word:	Warning

Complexity:	121
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	157.06736854
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	157.06736854
Rotatable Bond Count:	1
Topological Polar Surface Area:	80 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7