2-Amino-5-(4-fluorophenyl)-1,3,4-thiadiazole - CAS 942-70-1

Catalog:	BB041258
Product Name:	2-Amino-5-(4-fluorophenyl)-1,3,4-thiadiazole
CAS:	942-70-1
Synonyms:	5-(4-fluorophenyl)-1,3,4-thiadiazol-2-amine

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Computed Properties

IUPAC Name:	5-(4-fluorophenyl)-1,3,4-thiadiazol-2-amine
Description:	2-Amino-5-(4-fluorophenyl)-1,3,4-thiadiazole (CAS# 942-70-1) is a useful research chemical.
Molecular Weight:	195.22
Molecular Formula:	C8H6FN3S
Canonical SMILES:	C1=CC(=CC=C1C2=NN=C(S2)N)F
InChI:	InChI=1S/C8H6FN3S/c9-6-3-1-5(2-4-6)7-11-12-8(10)13-7/h1-4H,(H2,10,12)
InChI Key:	WRSVCKNLHZWSNJ-UHFFFAOYSA-N
Boiling Point:	351.9 °C at 760 mmHg
Melting Point:	238-243 °C
Purity:	95 %
Density:	1.423 g/cm³
Appearance:	White to tan powder or crystals
MDL:	MFCD00981219
LogP:	2.50760

Publication Number	Title	Priority Date
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
EP-3892622-A1	Compounds having pde9a inhibitory activity, and pharmaceutical uses thereof	20181206
CN-107001351-B	Derivatives of 2- (1,2, 4-triazol-3-ylsulfanyl) -N-1,3, 4-thiadiazol-2-ylacetamide useful in the treatment of, in particular, diabetes	20141029

PMID	Publication Date	Title	Journal
24161679	20131101	2-Heteroarylimino-5-arylidene-4-thiazolidinones as a new class of non-nucleoside inhibitors of HCV NS5B polymerase	European journal of medicinal chemistry
21583266	20090529	5-(3-Fluoro-phen-yl)-1,3,4-thia-diazol-2-amine	Acta crystallographica. Section E, Structure reports online

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P280, P301+P312, P305+P351+P338, P330, P337+P313, and P501
Signal Word:	Warning

Complexity:	173
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	195.02664654
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	195.02664654
Rotatable Bond Count:	1
Topological Polar Surface Area:	80 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8